12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene

C60H40N2 — CID 169132268

IUPAC12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4C45CCC6(c7cc8ccccc8cc7N(c7ccc(-c8ccccc8)cc7)c7cccc4c76)c4cccc3c45)cc2)cc1
InChIInChI=1S/C60H40N2/c1-3-13-39(14-4-1)41-25-29-47(30-26-41)61-53-23-11-21-49-57(53)59(51-35-43-17-7-9-19-45(43)37-55(51)61)33-34-60(49)52-36-44-18-8-10-20-46(44)38-56(52)62(54-24-12-22-50(59)58(54)60)48-31-27-42(28-32-48)40-15-5-2-6-16-40/h1-32,35-38H,33-34H2
InChIKeyAKOFZUXTTGNUBB-UHFFFAOYSA-N
MW788.99 g/mol
LogP15.67
Rot. Bonds4

About 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene

12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene (PubChem CID 169132268) has the molecular formula C60H40N2 and a molecular weight of 788.99 g/mol. Its IUPAC name is 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene.

Molecular Properties

Compound Name12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene
PubChem CID169132268
Molecular FormulaC60H40N2
Molecular Weight788.99 g/mol
Exact Mass788.32
IUPAC Name12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene
SMILESc1ccc(-c2ccc(N3c4cc5ccccc5cc4C45CCC6(c7cc8ccccc8cc7N(c7ccc(-c8ccccc8)cc7)c7cccc4c76)c4cccc3c45)cc2)cc1
InChIInChI=1S/C60H40N2/c1-3-13-39(14-4-1)41-25-29-47(30-26-41)61-53-23-11-21-49-57(53)59(51-35-43-17-7-9-19-45(43)37-55(51)61)33-34-60(49)52-36-44-18-8-10-20-46(44)38-56(52)62(54-24-12-22-50(59)58(54)60)48-31-27-42(28-32-48)40-15-5-2-6-16-40/h1-32,35-38H,33-34H2
InChIKeyAKOFZUXTTGNUBB-UHFFFAOYSA-N
XLogP15.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene with MolForge

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Related Compounds

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10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
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10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-naphthalen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-[14-(9,9-dimethylfluoren-2-yl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-(3-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
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10-phenyl-2'-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[acridine-9,11'-benzo[b]fluorene]
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6,6,7,7,8,8,16,16,17,17,18,18-dodecamethyl-2,12-bis(4-phenylphenyl)-2,12-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene
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CID 118528442

Frequently Asked Questions

What is the IUPAC name of 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene?
The IUPAC name of 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene (CID 169132268) is 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene.
What is the SMILES notation for 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene?
The canonical SMILES for 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene is c1ccc(-c2ccc(N3c4cc5ccccc5cc4C45CCC6(c7cc8ccccc8cc7N(c7ccc(-c8ccccc8)cc7)c7cccc4c76)c4cccc3c45)cc2)cc1.
What is the InChIKey of 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene?
The InChIKey is AKOFZUXTTGNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2/c1-3-13-39(14-4-1)41-25-29-47(30-26-41)61-53-23-11-21-49-57(53)59(51-35-43-17-7-9-19-45(43)37-55(51)61)33-34-60(49)52-36-44-18-8-10-20-46(44)38-56(52)62(54-24-12-22-50(59)58(54)60)48-31-27-42(28-32-48)40-15-5-2-6-16-40/h1-32,35-38H,33-34H2.
What are the key properties of 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene?
12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene has a molecular weight of 788.99 g/mol, XLogP of 15.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,29-bis(4-phenylphenyl)-12,29-diazadecacyclo[16.16.2.11,13.118,30.02,11.04,9.019,28.021,26.017,38.034,37]octatriaconta-2,4,6,8,10,13,15,17(38),19,21,23,25,27,30,32,34(37)-hexadecaene is sourced from PubChem (CID 169132268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).