N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine

C88H56N2O — CID 167086665

IUPACN-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
SMILESc1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccccc5-c5ccccc5N(c5ccc(-c6cc7oc8ccccc8c7c7ccccc67)cc5)c5cc6ccccc6c6ccccc56)ccc43)c2)cc1
InChIInChI=1S/C88H56N2O/c1-2-18-57(19-3-1)61-42-50-73-65(52-61)36-37-66-54-69(48-51-74(66)73)89(67-44-38-58(39-45-67)62-43-49-72-64(53-62)35-34-59-20-4-6-22-70(59)72)83-31-15-12-27-78(83)79-28-13-16-32-84(79)90(85-55-63-21-5-7-23-71(63)75-24-8-10-26-77(75)85)68-46-40-60(41-47-68)82-56-87-88(80-29-11-9-25-76(80)82)81-30-14-17-33-86(81)91-87/h1-56H
InChIKeyCANNDNAKQVSLDY-UHFFFAOYSA-N
MW1157.43 g/mol
LogP25.27
Rot. Bonds10

About N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine

N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine (PubChem CID 167086665) has the molecular formula C88H56N2O and a molecular weight of 1157.43 g/mol. Its IUPAC name is N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine.

Molecular Properties

Compound NameN-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
PubChem CID167086665
Molecular FormulaC88H56N2O
Molecular Weight1157.43 g/mol
Exact Mass1156.44
IUPAC NameN-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine
SMILESc1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccccc5-c5ccccc5N(c5ccc(-c6cc7oc8ccccc8c7c7ccccc67)cc5)c5cc6ccccc6c6ccccc56)ccc43)c2)cc1
InChIInChI=1S/C88H56N2O/c1-2-18-57(19-3-1)61-42-50-73-65(52-61)36-37-66-54-69(48-51-74(66)73)89(67-44-38-58(39-45-67)62-43-49-72-64(53-62)35-34-59-20-4-6-22-70(59)72)83-31-15-12-27-78(83)79-28-13-16-32-84(79)90(85-55-63-21-5-7-23-71(63)75-24-8-10-26-77(75)85)68-46-40-60(41-47-68)82-56-87-88(80-29-11-9-25-76(80)82)81-30-14-17-33-86(81)91-87/h1-56H
InChIKeyCANNDNAKQVSLDY-UHFFFAOYSA-N
XLogP25.27
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.43
LogP ≤ 525.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine with MolForge

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Related Compounds

N-(4-naphtho[2,1-b][1]benzofuran-5-ylphenyl)-N-(2-phenylphenyl)phenanthren-3-amine
CID 170031062
N-[4-(3-naphtho[2,1-b][1]benzofuran-2-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170127479
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-6-phenyl-N-(2-phenylphenyl)naphthalen-2-amine
CID 170126967
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 172502552
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
N-(4-naphtho[2,1-b][1]benzofuran-3-ylphenyl)-7-phenyl-N-(2-phenylphenyl)naphthalen-2-amine
CID 170126954
5-naphtho[2,1-b][1]benzofuran-2-yl-N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphthalen-2-amine
CID 170127453
N-dibenzofuran-1-yl-N-(4-phenanthren-3-ylphenyl)-5-phenylnaphtho[2,1-b][1]benzofuran-3-amine
CID 176765441
N-(4-dibenzofuran-1-ylphenyl)-N-(2-phenanthren-1-ylphenyl)-2-(4-phenanthren-2-ylphenyl)aniline
CID 176810414
N-(4-dibenzofuran-1-ylphenyl)-2-(4-phenanthren-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 176810603
5-naphthalen-2-yl-N-(4-phenylphenyl)-N-[2-(3-phenylphenyl)phenyl]naphtho[2,1-b][1]benzofuran-3-amine
CID 176765192
N-[4-(4-dibenzofuran-3-ylphenyl)phenyl]-N-[4-[3-(4-phenylphenyl)naphthalen-1-yl]phenyl]phenanthren-9-amine
CID 170133721

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The IUPAC name of N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine (CID 167086665) is N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine.
What is the SMILES notation for N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The canonical SMILES for N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine is c1ccc(-c2ccc3c(ccc4cc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccccc5-c5ccccc5N(c5ccc(-c6cc7oc8ccccc8c7c7ccccc67)cc5)c5cc6ccccc6c6ccccc56)ccc43)c2)cc1.
What is the InChIKey of N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
The InChIKey is CANNDNAKQVSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N2O/c1-2-18-57(19-3-1)61-42-50-73-65(52-61)36-37-66-54-69(48-51-74(66)73)89(67-44-38-58(39-45-67)62-43-49-72-64(53-62)35-34-59-20-4-6-22-70(59)72)83-31-15-12-27-78(83)79-28-13-16-32-84(79)90(85-55-63-21-5-7-23-71(63)75-24-8-10-26-77(75)85)68-46-40-60(41-47-68)82-56-87-88(80-29-11-9-25-76(80)82)81-30-14-17-33-86(81)91-87/h1-56H.
What are the key properties of N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine?
N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine has a molecular weight of 1157.43 g/mol, XLogP of 25.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-naphtho[2,1-b][1]benzofuran-5-yl-N-phenanthren-9-ylanilino)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-7-phenylphenanthren-2-amine is sourced from PubChem (CID 167086665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).