9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene

C86H52N6 — CID 163945621

IUPAC9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
SMILESC1=C2c3c(cccc3-c3ccc4c(c32)c2ccccc2n4-c2cccc(-c3nc(-c4ccc(-c5cccc6c5c5ccc7c(c5n6-c5ccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)cc5)-c5cccc6cccc-7c56)cc4)c4ccccc4n3)c2)CC1
InChIInChI=1S/C86H52N6/c1-3-17-52(18-4-1)72-50-73(53-19-5-2-6-20-53)89-85(88-72)57-41-43-59(44-42-57)92-75-36-16-29-61(79(75)70-46-45-65-63-31-13-22-55-24-15-33-69(78(55)63)81(65)84(70)92)51-37-39-56(40-38-51)83-66-27-7-9-34-71(66)87-86(90-83)58-25-11-26-60(49-58)91-74-35-10-8-28-67(74)82-76(91)48-47-64-62-30-12-21-54-23-14-32-68(77(54)62)80(64)82/h1-13,15-22,24-50H,14,23H2
InChIKeyRUUZCXVKCYIKEZ-UHFFFAOYSA-N
MW1169.40 g/mol
LogP21.77
Rot. Bonds8

About 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene

9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene (PubChem CID 163945621) has the molecular formula C86H52N6 and a molecular weight of 1169.40 g/mol. Its IUPAC name is 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene.

Molecular Properties

Compound Name9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
PubChem CID163945621
Molecular FormulaC86H52N6
Molecular Weight1169.40 g/mol
Exact Mass1168.43
IUPAC Name9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene
SMILESC1=C2c3c(cccc3-c3ccc4c(c32)c2ccccc2n4-c2cccc(-c3nc(-c4ccc(-c5cccc6c5c5ccc7c(c5n6-c5ccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)cc5)-c5cccc6cccc-7c56)cc4)c4ccccc4n3)c2)CC1
InChIInChI=1S/C86H52N6/c1-3-17-52(18-4-1)72-50-73(53-19-5-2-6-20-53)89-85(88-72)57-41-43-59(44-42-57)92-75-36-16-29-61(79(75)70-46-45-65-63-31-13-22-55-24-15-33-69(78(55)63)81(65)84(70)92)51-37-39-56(40-38-51)83-66-27-7-9-34-71(66)87-86(90-83)58-25-11-26-60(49-58)91-74-35-10-8-28-67(74)82-76(91)48-47-64-62-30-12-21-54-23-14-32-68(77(54)62)80(64)82/h1-13,15-22,24-50H,14,23H2
InChIKeyRUUZCXVKCYIKEZ-UHFFFAOYSA-N
XLogP21.77
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001169.40
LogP ≤ 521.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene with MolForge

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Related Compounds

10-[4-(4-phenylquinazolin-2-yl)phenyl]-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 118564966
10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene;4-(4-phenylphenyl)-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene;10-(4-phenylphenyl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene;4-(5-phenyl-3-pyridinyl)-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene;10-(5-phenyl-3-pyridinyl)-10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaene
CID 157348539
1-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole;1-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 158026928
14-(4-phenylphenyl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165955
7-phenyl-11-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[a]carbazole
CID 166849308
10-(4-phenylphenyl)-15-[3-(4-phenylquinazolin-2-yl)phenyl]-10,15-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135165986
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
9-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 121258006
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
8-(2,6-diphenylpyrimidin-4-yl)-5,12-diphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)indolo[3,2-c]carbazole
CID 134598091
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 157250623
15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 166584557

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene?
The IUPAC name of 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene (CID 163945621) is 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene.
What is the SMILES notation for 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene?
The canonical SMILES for 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene is C1=C2c3c(cccc3-c3ccc4c(c32)c2ccccc2n4-c2cccc(-c3nc(-c4ccc(-c5cccc6c5c5ccc7c(c5n6-c5ccc(-c6nc(-c8ccccc8)cc(-c8ccccc8)n6)cc5)-c5cccc6cccc-7c56)cc4)c4ccccc4n3)c2)CC1.
What is the InChIKey of 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene?
The InChIKey is RUUZCXVKCYIKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H52N6/c1-3-17-52(18-4-1)72-50-73(53-19-5-2-6-20-53)89-85(88-72)57-41-43-59(44-42-57)92-75-36-16-29-61(79(75)70-46-45-65-63-31-13-22-55-24-15-33-69(78(55)63)81(65)84(70)92)51-37-39-56(40-38-51)83-66-27-7-9-34-71(66)87-86(90-83)58-25-11-26-60(49-58)91-74-35-10-8-28-67(74)82-76(91)48-47-64-62-30-12-21-54-23-14-32-68(77(54)62)80(64)82/h1-13,15-22,24-50H,14,23H2.
What are the key properties of 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene?
9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene has a molecular weight of 1169.40 g/mol, XLogP of 21.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[3-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23)-decaen-10-yl)phenyl]quinazolin-4-yl]phenyl]-4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-azahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaene is sourced from PubChem (CID 163945621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).