9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene

C78H58N4S2 — CID 169289746

IUPAC9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1c3sc4ccccc4c3cc3c4cc5c(cc4n2c31)c1cc2c3ccccc3sc2c2c3cc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)ccc3n5c12
InChIInChI=1S/C78H58N4S2/c1-76(2,3)41-22-27-61-49(32-41)46-16-10-13-19-60(46)79(61)44-25-30-64-58(35-44)70-72-54(37-56-47-17-11-14-20-68(47)83-74(56)70)52-40-67-53(39-66(52)81(64)72)55-38-57-48-18-12-15-21-69(48)84-75(57)71-59-36-45(26-31-65(59)82(67)73(55)71)80-62-28-23-42(77(4,5)6)33-50(62)51-34-43(78(7,8)9)24-29-63(51)80/h10-40H,1-9H3
InChIKeyYXQFOGLYKJTMBQ-UHFFFAOYSA-N
MW1115.48 g/mol
LogP22.81
Rot. Bonds2

About 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene

9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene (PubChem CID 169289746) has the molecular formula C78H58N4S2 and a molecular weight of 1115.48 g/mol. Its IUPAC name is 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene.

Molecular Properties

Compound Name9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene
PubChem CID169289746
Molecular FormulaC78H58N4S2
Molecular Weight1115.48 g/mol
Exact Mass1114.41
IUPAC Name9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1c3sc4ccccc4c3cc3c4cc5c(cc4n2c31)c1cc2c3ccccc3sc2c2c3cc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)ccc3n5c12
InChIInChI=1S/C78H58N4S2/c1-76(2,3)41-22-27-61-49(32-41)46-16-10-13-19-60(46)79(61)44-25-30-64-58(35-44)70-72-54(37-56-47-17-11-14-20-68(47)83-74(56)70)52-40-67-53(39-66(52)81(64)72)55-38-57-48-18-12-15-21-69(48)84-75(57)71-59-36-45(26-31-65(59)82(67)73(55)71)80-62-28-23-42(77(4,5)6)33-50(62)51-34-43(78(7,8)9)24-29-63(51)80/h10-40H,1-9H3
InChIKeyYXQFOGLYKJTMBQ-UHFFFAOYSA-N
XLogP22.81
TPSA18.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.48
LogP ≤ 522.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene with MolForge

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Related Compounds

9,31-bis(4-tert-butyl-2,6-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289642
5-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 167193144
12-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 167193410
7-[4-[4-(3-tert-butylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193342
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289674
5,10-ditert-butyl-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 102489233
9,31-bis(2,4-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289558
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
7-[9-[3-(4-tert-butylphenyl)phenyl]carbazol-3-yl]-[1]benzothiolo[2,3-b]carbazole
CID 167260204

Frequently Asked Questions

What is the IUPAC name of 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene?
The IUPAC name of 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene (CID 169289746) is 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene.
What is the SMILES notation for 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene?
The canonical SMILES for 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)c1c3sc4ccccc4c3cc3c4cc5c(cc4n2c31)c1cc2c3ccccc3sc2c2c3cc(-n4c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc64)ccc3n5c12.
What is the InChIKey of 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene?
The InChIKey is YXQFOGLYKJTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H58N4S2/c1-76(2,3)41-22-27-61-49(32-41)46-16-10-13-19-60(46)79(61)44-25-30-64-58(35-44)70-72-54(37-56-47-17-11-14-20-68(47)83-74(56)70)52-40-67-53(39-66(52)81(64)72)55-38-57-48-18-12-15-21-69(48)84-75(57)71-59-36-45(26-31-65(59)82(67)73(55)71)80-62-28-23-42(77(4,5)6)33-50(62)51-34-43(78(7,8)9)24-29-63(51)80/h10-40H,1-9H3.
What are the key properties of 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene?
9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene has a molecular weight of 1115.48 g/mol, XLogP of 22.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-tert-butylcarbazol-9-yl)-31-(3,6-ditert-butylcarbazol-9-yl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2(26),3,6(11),7,9,12,15,17,19,21,23(46),24,28(33),29,31,34,37,39,41,43-henicosaene is sourced from PubChem (CID 169289746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).