11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C102H71N5O4 — CID 159530772

IUPAC11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23.CC(C)(C)c1cc2c(=O)c3ccccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23
InChIInChI=1S/C60H41N3O2.C42H30N2O2/c1-60(2,3)40-34-49-57-50(35-40)59(65)48-33-39(37-22-28-42(29-23-37)62-53-18-10-6-14-45(53)46-15-7-11-19-54(46)62)25-31-56(48)63(57)55-30-24-38(32-47(55)58(49)64)36-20-26-41(27-21-36)61-51-16-8-4-12-43(51)44-13-5-9-17-52(44)61;1-42(2,3)27-23-33-39-34(24-27)41(46)32-22-26(18-21-38(32)44(39)37-15-9-6-12-31(37)40(33)45)25-16-19-28(20-17-25)43-35-13-7-4-10-29(35)30-11-5-8-14-36(30)43/h4-35H,1-3H3;4-24H,1-3H3
InChIKeyMCYSHEKGXGNAKR-UHFFFAOYSA-N
MW1430.72 g/mol
LogP24.00
Rot. Bonds6

About 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 159530772) has the molecular formula C102H71N5O4 and a molecular weight of 1430.72 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
PubChem CID159530772
Molecular FormulaC102H71N5O4
Molecular Weight1430.72 g/mol
Exact Mass1429.55
IUPAC Name11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23.CC(C)(C)c1cc2c(=O)c3ccccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23
InChIInChI=1S/C60H41N3O2.C42H30N2O2/c1-60(2,3)40-34-49-57-50(35-40)59(65)48-33-39(37-22-28-42(29-23-37)62-53-18-10-6-14-45(53)46-15-7-11-19-54(46)62)25-31-56(48)63(57)55-30-24-38(32-47(55)58(49)64)36-20-26-41(27-21-36)61-51-16-8-4-12-43(51)44-13-5-9-17-52(44)61;1-42(2,3)27-23-33-39-34(24-27)41(46)32-22-26(18-21-38(32)44(39)37-15-9-6-12-31(37)40(33)45)25-16-19-28(20-17-25)43-35-13-7-4-10-29(35)30-11-5-8-14-36(30)43/h4-35H,1-3H3;4-24H,1-3H3
InChIKeyMCYSHEKGXGNAKR-UHFFFAOYSA-N
XLogP24.00
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001430.72
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione with MolForge

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Related Compounds

11-tert-butyl-5-(4-carbazol-9-ylphenyl)-17-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 166956508
2,7-ditert-butyl-10-(4-phenylphenyl)acridin-9-one
CID 176670415
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
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
10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118186364
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
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
4-[4-[3-(9-triphenylen-2-ylcarbazol-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 118179695
11-[4-(3-phenylcarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390314
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
N-[4-(9-phenylcarbazol-3-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-amine
CID 118188114

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The IUPAC name of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 159530772) is 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.
What is the SMILES notation for 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The canonical SMILES for 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is CC(C)(C)c1cc2c(=O)c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23.CC(C)(C)c1cc2c(=O)c3ccccc3n3c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4c(=O)c(c1)c23.
What is the InChIKey of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The InChIKey is MCYSHEKGXGNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O2.C42H30N2O2/c1-60(2,3)40-34-49-57-50(35-40)59(65)48-33-39(37-22-28-42(29-23-37)62-53-18-10-6-14-45(53)46-15-7-11-19-54(46)62)25-31-56(48)63(57)55-30-24-38(32-47(55)58(49)64)36-20-26-41(27-21-36)61-51-16-8-4-12-43(51)44-13-5-9-17-52(44)61;1-42(2,3)27-23-33-39-34(24-27)41(46)32-22-26(18-21-38(32)44(39)37-15-9-6-12-31(37)40(33)45)25-16-19-28(20-17-25)43-35-13-7-4-10-29(35)30-11-5-8-14-36(30)43/h4-35H,1-3H3;4-24H,1-3H3.
What are the key properties of 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 1430.72 g/mol, XLogP of 24.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 159530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).