3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C96H56N4 — CID 162031110

IUPAC3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1
InChIInChI=1S/C51H30N2.C45H26N2/c1-52-47-26-27-48-51-42(47)25-24-35-28-36(29-49(50(35)51)53(48)37-14-6-3-7-15-37)32-20-22-34(23-21-32)44-31-46-40-18-10-8-16-38(40)43(33-12-4-2-5-13-33)30-45(46)41-19-11-9-17-39(41)44;1-46-41-23-24-42-45-38(41)22-20-31-25-32(26-43(44(31)45)47(42)33-10-3-2-4-11-33)28-15-17-30(18-16-28)39-27-40-34-12-6-5-9-29(34)19-21-37(40)35-13-7-8-14-36(35)39/h2-31H;2-27H
InChIKeyYWAOEYMHLKJGPW-UHFFFAOYSA-N
MW1265.53 g/mol
LogP27.11
Rot. Bonds7

About 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 162031110) has the molecular formula C96H56N4 and a molecular weight of 1265.53 g/mol. Its IUPAC name is 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID162031110
Molecular FormulaC96H56N4
Molecular Weight1265.53 g/mol
Exact Mass1264.45
IUPAC Name3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1
InChIInChI=1S/C51H30N2.C45H26N2/c1-52-47-26-27-48-51-42(47)25-24-35-28-36(29-49(50(35)51)53(48)37-14-6-3-7-15-37)32-20-22-34(23-21-32)44-31-46-40-18-10-8-16-38(40)43(33-12-4-2-5-13-33)30-45(46)41-19-11-9-17-39(41)44;1-46-41-23-24-42-45-38(41)22-20-31-25-32(26-43(44(31)45)47(42)33-10-3-2-4-11-33)28-15-17-30(18-16-28)39-27-40-34-12-6-5-9-29(34)19-21-37(40)35-13-7-8-14-36(35)39/h2-31H;2-27H
InChIKeyYWAOEYMHLKJGPW-UHFFFAOYSA-N
XLogP27.11
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.53
LogP ≤ 527.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene with MolForge

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Related Compounds

3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-3-(12-naphthalen-1-ylchrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-(12-phenylchrysen-6-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 160621949
3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123204707
15-phenyl-10-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile
CID 118049544
9-(4-phenanthren-9-ylphenyl)-12-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 142597967
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
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
10-(4-chrysen-6-ylphenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile;10-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
CID 158069800
3-naphthalen-1-yl-10,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123267685
3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158623914
9-[6-(9-cyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-4-yl)-9,10-dinaphthalen-1-ylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;9-[6-(9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-4-yl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4-carbonitrile;10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-bis(4-phenylphenyl)anthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
CID 162022869
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-isocyano-9-phenyl-7-[6-(7-phenylpyren-2-yl)naphthalen-2-yl]carbazole
CID 123166429

Frequently Asked Questions

What is the IUPAC name of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 162031110) is 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7c(-c7ccccc7)cc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.[C-]#[N+]c1ccc2c3c1ccc1cc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc(c13)n2-c1ccccc1.
What is the InChIKey of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is YWAOEYMHLKJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2.C45H26N2/c1-52-47-26-27-48-51-42(47)25-24-35-28-36(29-49(50(35)51)53(48)37-14-6-3-7-15-37)32-20-22-34(23-21-32)44-31-46-40-18-10-8-16-38(40)43(33-12-4-2-5-13-33)30-45(46)41-19-11-9-17-39(41)44;1-46-41-23-24-42-45-38(41)22-20-31-25-32(26-43(44(31)45)47(42)33-10-3-2-4-11-33)28-15-17-30(18-16-28)39-27-40-34-12-6-5-9-29(34)19-21-37(40)35-13-7-8-14-36(35)39/h2-31H;2-27H.
What are the key properties of 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 1265.53 g/mol, XLogP of 27.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chrysen-6-ylphenyl)-9-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene;9-isocyano-15-phenyl-3-[4-(12-phenylchrysen-6-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 162031110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).