12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene

C40H26N2 — CID 153245817

IUPAC12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cccc5c6ccccc6n(c6ccccc63)c45)cc2)cc1
InChIInChI=1S/C40H26N2/c1-2-11-27(12-3-1)28-21-23-31(24-22-28)41-37-19-8-9-20-38(37)42-36-18-7-6-15-32(36)33-16-10-17-34(40(33)42)35-25-29-13-4-5-14-30(29)26-39(35)41/h1-26H
InChIKeyWSISOYQYPDGMNX-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.73
Rot. Bonds2

About 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene

12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene (PubChem CID 153245817) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene
PubChem CID153245817
Molecular FormulaC40H26N2
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene
SMILESc1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cccc5c6ccccc6n(c6ccccc63)c45)cc2)cc1
InChIInChI=1S/C40H26N2/c1-2-11-27(12-3-1)28-21-23-31(24-22-28)41-37-19-8-9-20-38(37)42-36-18-7-6-15-32(36)33-16-10-17-34(40(33)42)35-25-29-13-4-5-14-30(29)26-39(35)41/h1-26H
InChIKeyWSISOYQYPDGMNX-UHFFFAOYSA-N
XLogP10.73
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

8-(4-naphthalen-2-ylphenyl)-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314323
11-(4-phenylphenyl)-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 144868467
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
8-[3,5-bis(4-phenylphenyl)phenyl]-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314267
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179751
8-(3,5-diphenylphenyl)-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314312
4-[3-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179732
11-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaene
CID 118186734
3,14-bis(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 146253456
4-[3-[3-[3-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179746
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 147944550
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118963227

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene?
The IUPAC name of 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene (CID 153245817) is 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene is c1ccc(-c2ccc(-n3c4cc5ccccc5cc4c4cccc5c6ccccc6n(c6ccccc63)c45)cc2)cc1.
What is the InChIKey of 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene?
The InChIKey is WSISOYQYPDGMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-2-11-27(12-3-1)28-21-23-31(24-22-28)41-37-19-8-9-20-38(37)42-36-18-7-6-15-32(36)33-16-10-17-34(40(33)42)35-25-29-13-4-5-14-30(29)26-39(35)41/h1-26H.
What are the key properties of 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene?
12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene has a molecular weight of 534.66 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylphenyl)-12,19-diazaheptacyclo[17.10.1.02,11.04,9.013,18.020,25.026,30]triaconta-1(29),2,4,6,8,10,13,15,17,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 153245817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).