2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole

C184H120N14O5S3 — CID 163659915

IUPAC2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-c2nc3cc(-c4ccc5c6ccccc6n(-c6cc(-c7nc8ccccc8o7)c(-c7nc8ccccc8o7)cc6-n6c7ccccc7c7ccccc76)c5c4)ccc3o2)c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(Cc4ccc5cc(-c6c(-c7nc8ccccc8s7)c(-c7cc8ccccc8s7)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c6-n6c7ccc(C)cc7c7cc(C)ccc76)sc5c4)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C184H120N14O5S3/c1-98-48-65-142-119(78-98)120-79-99(2)49-66-143(120)193(142)173-167(165-94-113-30-12-28-46-162(113)204-165)170(184-190-137-38-20-29-47-163(137)206-184)168(174(194-144-67-50-100(3)80-121(144)122-81-101(4)51-68-145(122)194)177(173)197-149-72-55-104(7)84-125(149)126-85-105(8)56-73-150(126)197)166-95-114-61-59-110(91-164(114)205-166)89-109-60-76-153-130(90-109)129-88-108(11)54-71-148(129)196(153)176-172(183-188-136-37-19-27-45-160(136)202-183)169(171(182-187-135-36-18-26-44-159(135)201-182)175(195-146-69-52-102(5)82-123(146)124-83-103(6)53-70-147(124)195)178(176)198-151-74-57-106(9)86-127(151)128-87-107(10)58-75-152(128)198)181-189-138-92-111(63-77-161(138)203-181)112-62-64-118-117-33-15-23-41-141(117)192(154(118)93-112)156-97-132(180-186-134-35-17-25-43-158(134)200-180)131(179-185-133-34-16-24-42-157(133)199-179)96-155(156)191-139-39-21-13-31-115(139)116-32-14-22-40-140(116)191/h12-88,90-97H,89H2,1-11H3
InChIKeyITMZTZXCKIJDQO-UHFFFAOYSA-N
MW2703.28 g/mol
LogP50.19
Rot. Bonds19

About 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole

2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole (PubChem CID 163659915) has the molecular formula C184H120N14O5S3 and a molecular weight of 2703.28 g/mol. Its IUPAC name is 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole
PubChem CID163659915
Molecular FormulaC184H120N14O5S3
Molecular Weight2703.28 g/mol
Exact Mass2700.87
IUPAC Name2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-c2nc3cc(-c4ccc5c6ccccc6n(-c6cc(-c7nc8ccccc8o7)c(-c7nc8ccccc8o7)cc6-n6c7ccccc7c7ccccc76)c5c4)ccc3o2)c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(Cc4ccc5cc(-c6c(-c7nc8ccccc8s7)c(-c7cc8ccccc8s7)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c6-n6c7ccc(C)cc7c7cc(C)ccc76)sc5c4)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C184H120N14O5S3/c1-98-48-65-142-119(78-98)120-79-99(2)49-66-143(120)193(142)173-167(165-94-113-30-12-28-46-162(113)204-165)170(184-190-137-38-20-29-47-163(137)206-184)168(174(194-144-67-50-100(3)80-121(144)122-81-101(4)51-68-145(122)194)177(173)197-149-72-55-104(7)84-125(149)126-85-105(8)56-73-150(126)197)166-95-114-61-59-110(91-164(114)205-166)89-109-60-76-153-130(90-109)129-88-108(11)54-71-148(129)196(153)176-172(183-188-136-37-19-27-45-160(136)202-183)169(171(182-187-135-36-18-26-44-159(135)201-182)175(195-146-69-52-102(5)82-123(146)124-83-103(6)53-70-147(124)195)178(176)198-151-74-57-106(9)86-127(151)128-87-107(10)58-75-152(128)198)181-189-138-92-111(63-77-161(138)203-181)112-62-64-118-117-33-15-23-41-141(117)192(154(118)93-112)156-97-132(180-186-134-35-17-25-43-158(134)200-180)131(179-185-133-34-16-24-42-157(133)199-179)96-155(156)191-139-39-21-13-31-115(139)116-32-14-22-40-140(116)191/h12-88,90-97H,89H2,1-11H3
InChIKeyITMZTZXCKIJDQO-UHFFFAOYSA-N
XLogP50.19
TPSA182.48 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002703.28
LogP ≤ 550.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole (CID 163659915) is 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc3ccccc3o2)c(-c2nc3cc(-c4ccc5c6ccccc6n(-c6cc(-c7nc8ccccc8o7)c(-c7nc8ccccc8o7)cc6-n6c7ccccc7c7ccccc76)c5c4)ccc3o2)c(-c2nc3ccccc3o2)c(-n2c3ccc(C)cc3c3cc(Cc4ccc5cc(-c6c(-c7nc8ccccc8s7)c(-c7cc8ccccc8s7)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c(-n7c8ccc(C)cc8c8cc(C)ccc87)c6-n6c7ccc(C)cc7c7cc(C)ccc76)sc5c4)ccc32)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole?
The InChIKey is ITMZTZXCKIJDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C184H120N14O5S3/c1-98-48-65-142-119(78-98)120-79-99(2)49-66-143(120)193(142)173-167(165-94-113-30-12-28-46-162(113)204-165)170(184-190-137-38-20-29-47-163(137)206-184)168(174(194-144-67-50-100(3)80-121(144)122-81-101(4)51-68-145(122)194)177(173)197-149-72-55-104(7)84-125(149)126-85-105(8)56-73-150(126)197)166-95-114-61-59-110(91-164(114)205-166)89-109-60-76-153-130(90-109)129-88-108(11)54-71-148(129)196(153)176-172(183-188-136-37-19-27-45-160(136)202-183)169(171(182-187-135-36-18-26-44-159(135)201-182)175(195-146-69-52-102(5)82-123(146)124-83-103(6)53-70-147(124)195)178(176)198-151-74-57-106(9)86-127(151)128-87-107(10)58-75-152(128)198)181-189-138-92-111(63-77-161(138)203-181)112-62-64-118-117-33-15-23-41-141(117)192(154(118)93-112)156-97-132(180-186-134-35-17-25-43-158(134)200-180)131(179-185-133-34-16-24-42-157(133)199-179)96-155(156)191-139-39-21-13-31-115(139)116-32-14-22-40-140(116)191/h12-88,90-97H,89H2,1-11H3.
What are the key properties of 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole?
2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole has a molecular weight of 2703.28 g/mol, XLogP of 50.19, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[2-[2-(1,3-benzothiazol-2-yl)-3-(1-benzothiophen-2-yl)-4,5,6-tris(3,6-dimethylcarbazol-9-yl)phenyl]-1-benzothiophen-6-yl]methyl]-6-methylcarbazol-9-yl]-2,6-bis(1,3-benzoxazol-2-yl)-4,5-bis(3,6-dimethylcarbazol-9-yl)phenyl]-5-[9-[4,5-bis(1,3-benzoxazol-2-yl)-2-carbazol-9-ylphenyl]carbazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 163659915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).