13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene

C53H30N2 — CID 169056437

IUPAC13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c6cccc7c8c9c(ccc8n(c45)c67)C4c5cc6ccccc6cc5-c5cccc-9c54)ccc32)cc1
InChIInChI=1S/C53H30N2/c1-2-13-33(14-3-1)54-45-22-7-6-15-35(45)43-29-32(23-25-46(43)54)34-16-8-18-37-38-19-10-21-41-51-47(55(52(34)37)53(38)41)26-24-40-49(51)39-20-9-17-36-42-27-30-11-4-5-12-31(30)28-44(42)50(40)48(36)39/h1-29,50H
InChIKeyLEXQULYRMWOUEM-UHFFFAOYSA-N
MW694.84 g/mol
LogP13.90
Rot. Bonds2

About 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene

13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene (PubChem CID 169056437) has the molecular formula C53H30N2 and a molecular weight of 694.84 g/mol. Its IUPAC name is 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene.

Molecular Properties

Compound Name13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene
PubChem CID169056437
Molecular FormulaC53H30N2
Molecular Weight694.84 g/mol
Exact Mass694.24
IUPAC Name13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cccc5c6cccc7c8c9c(ccc8n(c45)c67)C4c5cc6ccccc6cc5-c5cccc-9c54)ccc32)cc1
InChIInChI=1S/C53H30N2/c1-2-13-33(14-3-1)54-45-22-7-6-15-35(45)43-29-32(23-25-46(43)54)34-16-8-18-37-38-19-10-21-41-51-47(55(52(34)37)53(38)41)26-24-40-49(51)39-20-9-17-36-42-27-30-11-4-5-12-31(30)28-44(42)50(40)48(36)39/h1-29,50H
InChIKeyLEXQULYRMWOUEM-UHFFFAOYSA-N
XLogP13.90
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene with MolForge

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Related Compounds

13-(9-phenylcarbazol-3-yl)-15,20-diazadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.022,27.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21(30),22,24,26,28,31(35),32-heptadecaene
CID 169057065
26-(9-phenylcarbazol-3-yl)-5,24-diazadecacyclo[22.10.1.15,12.02,23.03,20.04,17.06,11.025,30.031,35.016,36]hexatriaconta-1(34),2(23),3(20),4(17),6,8,10,12(36),13,15,18,21,25(30),26,28,31(35),32-heptadecaene
CID 169056728
13-(9-phenylcarbazol-3-yl)-15,20-diazadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,26.027,35.028,33.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27(35),28,30,32-heptadecaene
CID 169056844
7-(9-phenylcarbazol-3-yl)-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21,23,25,27(35),28,30,32-heptadecaene
CID 169056505
7-(9-phenylcarbazol-3-yl)-5,24-diazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(39),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(34),26,28,30,32,35,37-nonadecaene
CID 169056849
7-(9-phenylcarbazol-3-yl)-5,24-diazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.013,18.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12(40),13,15,17,19,21,25,27,29,31,33,35,37-nonadecaene
CID 169056573
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
7-(9-phenylcarbazol-3-yl)-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31,33,35,37-nonadecaene
CID 169057048
7,22-bis(9-phenylcarbazol-3-yl)-3,5,20-triazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2(19),3,6(11),7,9,12(32),13,15,17,21(26),22,24,27(31),28-pentadecaene
CID 169057337
17-(9-phenylcarbazol-3-yl)-19,24-diazaundecacyclo[22.14.1.14,8.02,23.03,20.09,18.011,16.025,34.026,31.035,39.019,40]tetraconta-1(38),2(23),3(20),4,6,8(40),9,11,13,15,17,21,25(34),26,28,30,32,35(39),36-nonadecaene
CID 169056683
22-(9-phenylcarbazol-3-yl)-15,17,20-triazadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,26.027,35.029,34.015,36]hexatriaconta-1(35),2,4,6,8(36),9,11,13,16,18,21(26),22,24,27,29,31,33-heptadecaene
CID 169057005
13-(9-phenylcarbazol-3-yl)-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.023,28.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21,23,25,27,29,31,33,35,37-nonadecaene
CID 169056190

Frequently Asked Questions

What is the IUPAC name of 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene?
The IUPAC name of 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene (CID 169056437) is 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene.
What is the SMILES notation for 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene?
The canonical SMILES for 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene is c1ccc(-n2c3ccccc3c3cc(-c4cccc5c6cccc7c8c9c(ccc8n(c45)c67)C4c5cc6ccccc6cc5-c5cccc-9c54)ccc32)cc1.
What is the InChIKey of 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene?
The InChIKey is LEXQULYRMWOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2/c1-2-13-33(14-3-1)54-45-22-7-6-15-35(45)43-29-32(23-25-46(43)54)34-16-8-18-37-38-19-10-21-41-51-47(55(52(34)37)53(38)41)26-24-40-49(51)39-20-9-17-36-42-27-30-11-4-5-12-31(30)28-44(42)50(40)48(36)39/h1-29,50H.
What are the key properties of 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene?
13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene has a molecular weight of 694.84 g/mol, XLogP of 13.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(9-phenylcarbazol-3-yl)-15-azadecacyclo[18.14.1.14,8.02,19.03,16.09,14.021,30.023,28.031,35.015,36]hexatriaconta-1(34),2(19),3(16),4,6,8(36),9(14),10,12,17,21,23,25,27,29,31(35),32-heptadecaene is sourced from PubChem (CID 169056437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).