3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium

C233H160N5+ — CID 168768039

IUPAC3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4-c4cccc(-c5ccccc5-c5cc6c(cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5)-c5cc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)c8)c(-c8cccc(-c9cc(-c%10ccccc%10)cc(-c%10ccccc%10)c9)c8)c7)nc[n+]5C6)c4)c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)cc2C)c([2H])c1[2H]
InChIInChI=1S/C233H160N5/c1-154-115-229(234-149-226(154)167-79-37-14-38-80-167)182-107-111-215(219(142-182)177-92-53-85-170(118-177)196-129-186(157-59-17-4-18-60-157)124-187(130-196)158-61-19-5-20-62-158)210-102-48-43-97-205(210)175-90-58-91-176(123-175)206-98-44-52-106-214(206)225-146-204-152-238-153-237-232(148-233(238)224(204)147-223(225)181-96-57-89-174(122-181)200-137-194(165-75-33-12-34-76-165)128-195(138-200)166-77-35-13-36-78-166)185-110-114-218(222(145-185)180-95-56-88-173(121-180)199-135-192(163-71-29-10-30-72-163)127-193(136-199)164-73-31-11-32-74-164)213-105-51-47-101-209(213)203-140-201(207-99-45-49-103-211(207)216-112-108-183(230-116-155(2)227(150-235-230)168-81-39-15-40-82-168)143-220(216)178-93-54-86-171(119-178)197-131-188(159-63-21-6-22-64-159)125-189(132-197)160-65-23-7-24-66-160)139-202(141-203)208-100-46-50-104-212(208)217-113-109-184(231-117-156(3)228(151-236-231)169-83-41-16-42-84-169)144-221(217)179-94-55-87-172(120-179)198-133-190(161-67-25-8-26-68-161)126-191(134-198)162-69-27-9-28-70-162/h4-151,153H,152H2,1-3H3/q+1/i14D,15D,16D,37D,38D,39D,40D,41D,42D,79D,80D,81D,82D,83D,84D
InChIKeyJETYSJQVRPUSRZ-QAWFMLRTSA-N
MW3044.97 g/mol
LogP62.19
Rot. Bonds37

About 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium

3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium (PubChem CID 168768039) has the molecular formula C233H160N5+ and a molecular weight of 3044.97 g/mol. Its IUPAC name is 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium.

Molecular Properties

Compound Name3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium
PubChem CID168768039
Molecular FormulaC233H160N5+
Molecular Weight3044.97 g/mol
Exact Mass3042.36
IUPAC Name3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4-c4cccc(-c5ccccc5-c5cc6c(cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5)-c5cc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)c8)c(-c8cccc(-c9cc(-c%10ccccc%10)cc(-c%10ccccc%10)c9)c8)c7)nc[n+]5C6)c4)c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)cc2C)c([2H])c1[2H]
InChIInChI=1S/C233H160N5/c1-154-115-229(234-149-226(154)167-79-37-14-38-80-167)182-107-111-215(219(142-182)177-92-53-85-170(118-177)196-129-186(157-59-17-4-18-60-157)124-187(130-196)158-61-19-5-20-62-158)210-102-48-43-97-205(210)175-90-58-91-176(123-175)206-98-44-52-106-214(206)225-146-204-152-238-153-237-232(148-233(238)224(204)147-223(225)181-96-57-89-174(122-181)200-137-194(165-75-33-12-34-76-165)128-195(138-200)166-77-35-13-36-78-166)185-110-114-218(222(145-185)180-95-56-88-173(121-180)199-135-192(163-71-29-10-30-72-163)127-193(136-199)164-73-31-11-32-74-164)213-105-51-47-101-209(213)203-140-201(207-99-45-49-103-211(207)216-112-108-183(230-116-155(2)227(150-235-230)168-81-39-15-40-82-168)143-220(216)178-93-54-86-171(119-178)197-131-188(159-63-21-6-22-64-159)125-189(132-197)160-65-23-7-24-66-160)139-202(141-203)208-100-46-50-104-212(208)217-113-109-184(231-117-156(3)228(151-236-231)169-83-41-16-42-84-169)144-221(217)179-94-55-87-172(120-179)198-133-190(161-67-25-8-26-68-161)126-191(134-198)162-69-27-9-28-70-162/h4-151,153H,152H2,1-3H3/q+1/i14D,15D,16D,37D,38D,39D,40D,41D,42D,79D,80D,81D,82D,83D,84D
InChIKeyJETYSJQVRPUSRZ-QAWFMLRTSA-N
XLogP62.19
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms238
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003044.97
LogP ≤ 562.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium?
The IUPAC name of 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium (CID 168768039) is 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium.
What is the SMILES notation for 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium?
The canonical SMILES for 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium is [2H]c1c([2H])c([2H])c(-c2cnc(-c3ccc(-c4ccccc4-c4cccc(-c5ccccc5-c5cc6c(cc5-c5cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c5)-c5cc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)cc(-c9ccccc9-c9ccc(-c%10cc(C)c(-c%11c([2H])c([2H])c([2H])c([2H])c%11[2H])cn%10)cc9-c9cccc(-c%10cc(-c%11ccccc%11)cc(-c%11ccccc%11)c%10)c9)c8)c(-c8cccc(-c9cc(-c%10ccccc%10)cc(-c%10ccccc%10)c9)c8)c7)nc[n+]5C6)c4)c(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)cc2C)c([2H])c1[2H].
What is the InChIKey of 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium?
The InChIKey is JETYSJQVRPUSRZ-QAWFMLRTSA-N. The full InChI is InChI=1S/C233H160N5/c1-154-115-229(234-149-226(154)167-79-37-14-38-80-167)182-107-111-215(219(142-182)177-92-53-85-170(118-177)196-129-186(157-59-17-4-18-60-157)124-187(130-196)158-61-19-5-20-62-158)210-102-48-43-97-205(210)175-90-58-91-176(123-175)206-98-44-52-106-214(206)225-146-204-152-238-153-237-232(148-233(238)224(204)147-223(225)181-96-57-89-174(122-181)200-137-194(165-75-33-12-34-76-165)128-195(138-200)166-77-35-13-36-78-166)185-110-114-218(222(145-185)180-95-56-88-173(121-180)199-135-192(163-71-29-10-30-72-163)127-193(136-199)164-73-31-11-32-74-164)213-105-51-47-101-209(213)203-140-201(207-99-45-49-103-211(207)216-112-108-183(230-116-155(2)227(150-235-230)168-81-39-15-40-82-168)143-220(216)178-93-54-86-171(119-178)197-131-188(159-63-21-6-22-64-159)125-189(132-197)160-65-23-7-24-66-160)139-202(141-203)208-100-46-50-104-212(208)217-113-109-184(231-117-156(3)228(151-236-231)169-83-41-16-42-84-169)144-221(217)179-94-55-87-172(120-179)198-133-190(161-67-25-8-26-68-161)126-191(134-198)162-69-27-9-28-70-162/h4-151,153H,152H2,1-3H3/q+1/i14D,15D,16D,37D,38D,39D,40D,41D,42D,79D,80D,81D,82D,83D,84D.
What are the key properties of 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium?
3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium has a molecular weight of 3044.97 g/mol, XLogP of 62.19, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3,5-bis[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-6-[3-(3,5-diphenylphenyl)phenyl]-7-[2-[3-[2-[2-[3-(3,5-diphenylphenyl)phenyl]-4-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]-9H-pyrimido[6,1-a]isoindol-10-ium is sourced from PubChem (CID 168768039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).