9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C42H28N2 — CID 140913943

IUPAC9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=CC2c3ccccc3N(c3cccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)c3)C2C=C1
InChIInChI=1S/C42H28N2/c1-2-15-30-27(12-1)24-25-34-31-16-3-4-19-35(31)42-41(40(30)34)36-20-7-10-23-39(36)44(42)29-14-11-13-28(26-29)43-37-21-8-5-17-32(37)33-18-6-9-22-38(33)43/h1-26,32,37H
InChIKeyPQRUOLHLBUAEGX-UHFFFAOYSA-N
MW560.70 g/mol
LogP10.97
Rot. Bonds2

About 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 140913943) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID140913943
Molecular FormulaC42H28N2
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESC1=CC2c3ccccc3N(c3cccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)c3)C2C=C1
InChIInChI=1S/C42H28N2/c1-2-15-30-27(12-1)24-25-34-31-16-3-4-19-35(31)42-41(40(30)34)36-20-7-10-23-39(36)44(42)29-14-11-13-28(26-29)43-37-21-8-5-17-32(37)33-18-6-9-22-38(33)43/h1-26,32,37H
InChIKeyPQRUOLHLBUAEGX-UHFFFAOYSA-N
XLogP10.97
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-naphthalen-1-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162926
9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
CID 145280602
12-phenyl-5-[3-(12-phenyl-4a,12c-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 174273797
1-phenyl-10-[3-(1-phenyl-5b,9a-dihydropyrrolo[2,3-a]carbazol-10-yl)phenyl]pyrrolo[2,3-a]carbazole
CID 163963110
9,25-dinaphthalen-1-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene;9,25-dinaphthalen-2-yl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
CID 160857402
12-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole
CID 123460055
9-(8a,9,9-trimethyl-4bH-fluoren-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 166703055
2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
CID 71059003
17-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-8,17-diazahexacyclo[16.8.0.02,7.08,16.09,14.021,26]hexacosa-1(18),2,4,6,9,11,13,15,19,21,23,25-dodecaene
CID 142397362
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
5,11-bis(3-carbazol-9-ylphenyl)-4a,12b-dihydroindolo[3,2-b]carbazole
CID 170205828
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 140913943) is 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is C1=CC2c3ccccc3N(c3cccc(-n4c5ccccc5c5c6c7ccccc7ccc6c6ccccc6c54)c3)C2C=C1.
What is the InChIKey of 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is PQRUOLHLBUAEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-2-15-30-27(12-1)24-25-34-31-16-3-4-19-35(31)42-41(40(30)34)36-20-7-10-23-39(36)44(42)29-14-11-13-28(26-29)43-37-21-8-5-17-32(37)33-18-6-9-22-38(33)43/h1-26,32,37H.
What are the key properties of 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 560.70 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 140913943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).