4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C49H28N2 — CID 123842798

IUPAC4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[C-]#[N+]c1ccc2c3c1ccc1c(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc(c13)n2-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C49H28N2/c1-50-44-26-28-46-49-43(44)24-23-42-40(39-22-21-38(36-17-6-7-18-37(36)39)34-20-10-13-30-11-2-4-14-32(30)34)25-27-45(48(42)49)51(46)47-29-31-12-3-5-15-33(31)35-16-8-9-19-41(35)47/h2-29H
InChIKeyNVOUZETVROILPI-UHFFFAOYSA-N
MW644.78 g/mol
LogP13.87
Rot. Bonds3

About 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123842798) has the molecular formula C49H28N2 and a molecular weight of 644.78 g/mol. Its IUPAC name is 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID123842798
Molecular FormulaC49H28N2
Molecular Weight644.78 g/mol
Exact Mass644.23
IUPAC Name4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILES[C-]#[N+]c1ccc2c3c1ccc1c(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc(c13)n2-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C49H28N2/c1-50-44-26-28-46-49-43(44)24-23-42-40(39-22-21-38(36-17-6-7-18-37(36)39)34-20-10-13-30-11-2-4-14-32(30)34)25-27-45(48(42)49)51(46)47-29-31-12-3-5-15-33(31)35-16-8-9-19-41(35)47/h2-29H
InChIKeyNVOUZETVROILPI-UHFFFAOYSA-N
XLogP13.87
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-pyridin-3-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 123929770
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
9-naphthalen-1-ylphenanthrene
CID 20606742
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
9-naphthalen-1-yl-7-[5-(9-naphthalen-1-ylbenzo[c]carbazol-7-yl)benzo[c]phenanthren-8-yl]benzo[c]carbazole
CID 59156237
3-(3-naphthalen-1-ylphenyl)-9-phenanthren-9-ylcarbazole
CID 88569900
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
9-phenanthren-9-yl-2-(9-phenanthren-9-ylcarbazol-3-yl)carbazole
CID 134507293
2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
CID 153462249
3-(3-naphthalen-1-ylphenyl)-9-phenanthren-9-ylcarbazole;3-(3-naphthalen-2-ylphenyl)-9-phenanthren-9-ylcarbazole;9-phenanthren-9-yl-3-(4-triphenylen-2-ylphenyl)carbazole
CID 159219862
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123842798) is 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-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 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is [C-]#[N+]c1ccc2c3c1ccc1c(-c4ccc(-c5cccc6ccccc56)c5ccccc45)ccc(c13)n2-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is NVOUZETVROILPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2/c1-50-44-26-28-46-49-43(44)24-23-42-40(39-22-21-38(36-17-6-7-18-37(36)39)34-20-10-13-30-11-2-4-14-32(30)34)25-27-45(48(42)49)51(46)47-29-31-12-3-5-15-33(31)35-16-8-9-19-41(35)47/h2-29H.
What are the key properties of 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?
4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 644.78 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-9-(4-naphthalen-1-ylnaphthalen-1-yl)-15-phenanthren-9-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123842798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).