9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C47H35N5O — CID 163565624

IUPAC9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)(C)c1cccnc1-n1c2ccccc2c2ccc(Oc3ccc4c5cccnc5n5c(-c6ccccc6)c(-c6ccccc6)nc5c4c3)cc21
InChIInChI=1S/C47H35N5O/c1-47(2,3)39-20-13-27-49-46(39)51-40-21-11-10-18-35(40)36-25-23-33(29-41(36)51)53-32-22-24-34-37-19-12-26-48-44(37)52-43(31-16-8-5-9-17-31)42(30-14-6-4-7-15-30)50-45(52)38(34)28-32/h4-29H,1-3H3
InChIKeyVFKWLVUJKVNNTB-UHFFFAOYSA-N
MW685.83 g/mol
LogP11.95
Rot. Bonds5

About 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 163565624) has the molecular formula C47H35N5O and a molecular weight of 685.83 g/mol. Its IUPAC name is 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID163565624
Molecular FormulaC47H35N5O
Molecular Weight685.83 g/mol
Exact Mass685.28
IUPAC Name9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCC(C)(C)c1cccnc1-n1c2ccccc2c2ccc(Oc3ccc4c5cccnc5n5c(-c6ccccc6)c(-c6ccccc6)nc5c4c3)cc21
InChIInChI=1S/C47H35N5O/c1-47(2,3)39-20-13-27-49-46(39)51-40-21-11-10-18-35(40)36-25-23-33(29-41(36)51)53-32-22-24-34-37-19-12-26-48-44(37)52-43(31-16-8-5-9-17-31)42(30-14-6-4-7-15-30)50-45(52)38(34)28-32/h4-29H,1-3H3
InChIKeyVFKWLVUJKVNNTB-UHFFFAOYSA-N
XLogP11.95
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene with MolForge

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Related Compounds

9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163782599
6-tert-butyl-16-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13(18),14,16-nonaene
CID 163966434
3,4-diphenyl-9-(3-pyrido[2,3-b]indol-9-ylphenoxy)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163485518
9-(3-tert-butyl-2-pyridinyl)-2-(3-pyridin-2-yloxyphenyl)carbazole
CID 153421221
12-tert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610968
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950405
4-[(10-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611505
9-(2,3-diphenylimidazo[1,2-f]phenanthridin-11-yl)oxy-4-(2,4,6-trimethylphenyl)-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163789384
9-(2,3-dimethylimidazo[1,2-f]phenanthridin-11-yl)oxy-3,4-dimethyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 163465409
4-[(12-tert-butyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl)oxy]-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610262
3-tert-butyl-31-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-21,35-diazaoctacyclo[18.15.0.02,7.08,13.014,19.021,34.022,27.028,33]pentatriaconta-1(20),2(7),3,5,8,10,12,14,16,18,22,24,26,28(33),29,31,34-heptadecaene
CID 168811556
CID 163785599
CID 163785599

Frequently Asked Questions

What is the IUPAC name of 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 163565624) is 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is CC(C)(C)c1cccnc1-n1c2ccccc2c2ccc(Oc3ccc4c5cccnc5n5c(-c6ccccc6)c(-c6ccccc6)nc5c4c3)cc21.
What is the InChIKey of 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is VFKWLVUJKVNNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35N5O/c1-47(2,3)39-20-13-27-49-46(39)51-40-21-11-10-18-35(40)36-25-23-33(29-41(36)51)53-32-22-24-34-37-19-12-26-48-44(37)52-43(31-16-8-5-9-17-31)42(30-14-6-4-7-15-30)50-45(52)38(34)28-32/h4-29H,1-3H3.
What are the key properties of 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 685.83 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(3-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 163565624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).