26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene

C50H30N2 — CID 163899158

IUPAC26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3cccc4ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H30N2/c1-2-12-31(13-3-1)32-26-28-35(29-27-32)51-41-21-9-8-19-40(41)48-44(51)30-45-50-47-38(37-17-6-7-18-39(37)49(48)50)20-11-23-43(47)52(45)42-22-10-15-34-25-24-33-14-4-5-16-36(33)46(34)42/h1-30H
InChIKeyQIGQJQSWPLFZJT-UHFFFAOYSA-N
MW658.80 g/mol
LogP13.60
Rot. Bonds3

About 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene

26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene (PubChem CID 163899158) has the molecular formula C50H30N2 and a molecular weight of 658.80 g/mol. Its IUPAC name is 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene.

Molecular Properties

Compound Name26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene
PubChem CID163899158
Molecular FormulaC50H30N2
Molecular Weight658.80 g/mol
Exact Mass658.24
IUPAC Name26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3cccc4ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H30N2/c1-2-12-31(13-3-1)32-26-28-35(29-27-32)51-41-21-9-8-19-40(41)48-44(51)30-45-50-47-38(37-17-6-7-18-39(37)49(48)50)20-11-23-43(47)52(45)42-22-10-15-34-25-24-33-14-4-5-16-36(33)46(34)42/h1-30H
InChIKeyQIGQJQSWPLFZJT-UHFFFAOYSA-N
XLogP13.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.80
LogP ≤ 513.60
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

3-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351412
2-(7-naphthalen-1-ylbenzo[c]carbazol-3-yl)-7-(4-phenylphenyl)benzo[c]carbazole;7-phenyl-2-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 160886256
7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618
9,14-dinaphthalen-1-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,14-dinaphthalen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-phenyl-9,14-bis(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;5-phenyl-9-(3-phenylphenyl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 162237950
25-(3-carbazol-9-ylphenyl)-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289804
2-(7-naphthalen-1-ylbenzo[c]carbazol-2-yl)-7-phenylbenzo[c]carbazole
CID 131979777
3-[9-(9-phenylcarbazol-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 167219651
9,14-bis(4-phenylphenyl)-9,14-diazahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-[4-(4-phenylphenyl)phenyl]-9,14-diazahexacyclo[11.7.0.02,10.03,8.04,19.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157082810
7-naphthalen-1-yl-2-phenylbenzo[c]carbazole
CID 130351033
4,22-diphenyl-4,22-diazahexacyclo[17.2.1.03,11.05,10.012,21.015,20]docosa-1(21),2,5,7,9,11,13,15(20),16,18-decaene
CID 90249088
9-(9-phenylcarbazol-3-yl)-12-[4-(9-phenylcarbazol-3-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 121246572
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159733846

Frequently Asked Questions

What is the IUPAC name of 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene?
The IUPAC name of 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene (CID 163899158) is 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene.
What is the SMILES notation for 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene?
The canonical SMILES for 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6c6cccc7c6c5c(cc43)n7-c3cccc4ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene?
The InChIKey is QIGQJQSWPLFZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2/c1-2-12-31(13-3-1)32-26-28-35(29-27-32)51-41-21-9-8-19-40(41)48-44(51)30-45-50-47-38(37-17-6-7-18-39(37)49(48)50)20-11-23-43(47)52(45)42-22-10-15-34-25-24-33-14-4-5-16-36(33)46(34)42/h1-30H.
What are the key properties of 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene?
26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene has a molecular weight of 658.80 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 26-phenanthren-4-yl-4-(4-phenylphenyl)-4,26-diazaheptacyclo[21.2.1.03,11.05,10.012,25.013,18.019,24]hexacosa-1(25),2,5,7,9,11,13,15,17,19(24),20,22-dodecaene is sourced from PubChem (CID 163899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).