2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole

C44H27N — CID 121287357

IUPAC2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c6ccccc6c6cc7ccccc7cc6c5c5ccccc45)cc32)cc1
InChIInChI=1S/C44H27N/c1-2-14-31(15-3-1)45-42-21-11-10-19-35(42)36-23-22-30(26-43(36)45)38-27-41-33-17-7-6-16-32(33)39-24-28-12-4-5-13-29(28)25-40(39)44(41)37-20-9-8-18-34(37)38/h1-27H
InChIKeyPHPSOHBDZGUFTN-UHFFFAOYSA-N
MW569.71 g/mol
LogP12.22
Rot. Bonds2

About 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole

2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole (PubChem CID 121287357) has the molecular formula C44H27N and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole.

Molecular Properties

Compound Name2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole
PubChem CID121287357
Molecular FormulaC44H27N
Molecular Weight569.71 g/mol
Exact Mass569.21
IUPAC Name2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5c6ccccc6c6cc7ccccc7cc6c5c5ccccc45)cc32)cc1
InChIInChI=1S/C44H27N/c1-2-14-31(15-3-1)45-42-21-11-10-19-35(42)36-23-22-30(26-43(36)45)38-27-41-33-17-7-6-16-32(33)39-24-28-12-4-5-13-29(28)25-40(39)44(41)37-20-9-8-18-34(37)38/h1-27H
InChIKeyPHPSOHBDZGUFTN-UHFFFAOYSA-N
XLogP12.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole with MolForge

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Related Compounds

2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
2-(4-chrysen-6-ylphenyl)-9-phenyl-6-(21-phenyl-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl)carbazole
CID 137458851
10-phenyl-20-(9-phenylcarbazol-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90310187
2-(9-phenylcarbazol-3-yl)-6-[21-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-9-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]-9-(4-triphenylen-2-ylphenyl)carbazole
CID 163802798
3-(8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2,4(14),5(30),6,8,10,12,15,17,19,21,23,25(29),26-pentadecaenyl)-9-phenylcarbazole
CID 58068217
2-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404973
9-phenyl-2-[6-(9-phenylcarbazol-2-yl)pyren-1-yl]carbazole
CID 139341260
2,9-diphenyl-3-(9-phenylcarbazol-2-yl)carbazole
CID 90321601
3-(8-naphthalen-2-ylbenzo[c]phenanthren-5-yl)-9-phenylcarbazole
CID 59282542
6-(9,9-dimethylfluoren-2-yl)chrysene;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole;6-[5-phenyl-7-(3-phenylphenyl)naphthalen-2-yl]chrysene
CID 159572251
2-(8-methylnaphthalen-1-yl)-9-phenylcarbazole
CID 170093624
6-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]chrysene;9-(9,9-dimethylfluoren-2-yl)hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene;6-(3,5-dinaphthalen-2-ylphenyl)chrysene;2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole;2-[4-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)phenyl]-9-phenylcarbazole;9-naphthalen-2-ylhexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene;6-(7-phenylnaphthalen-2-yl)chrysene;6-(3-phenylphenyl)chrysene;21-(3-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;6-[5-phenyl-7-(3-phenylphenyl)naphthalen-2-yl]chrysene
CID 161201594

Frequently Asked Questions

What is the IUPAC name of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole?
The IUPAC name of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole (CID 121287357) is 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole.
What is the SMILES notation for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole?
The canonical SMILES for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3ccc(-c4cc5c6ccccc6c6cc7ccccc7cc6c5c5ccccc45)cc32)cc1.
What is the InChIKey of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole?
The InChIKey is PHPSOHBDZGUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N/c1-2-14-31(15-3-1)45-42-21-11-10-19-35(42)36-23-22-30(26-43(36)45)38-27-41-33-17-7-6-16-32(33)39-24-28-12-4-5-13-29(28)25-40(39)44(41)37-20-9-8-18-34(37)38/h1-27H.
What are the key properties of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole?
2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole has a molecular weight of 569.71 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-9-phenylcarbazole is sourced from PubChem (CID 121287357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).