N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine

C54H43N — CID 118178040

IUPACN,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(c(-c5cc6ccc7cccc8ccc(c5)c6c78)c5c3CCCC5)CCCC4)cc2)cc1
InChIInChI=1S/C54H43N/c1-3-12-36(13-4-1)38-26-30-45(31-27-38)55(46-32-28-39(29-33-46)37-14-5-2-6-15-37)54-49-20-9-7-18-47(49)53(48-19-8-10-21-50(48)54)44-34-42-24-22-40-16-11-17-41-23-25-43(35-44)52(42)51(40)41/h1-6,11-17,22-35H,7-10,18-21H2
InChIKeyYQXVELHRLRSXBU-UHFFFAOYSA-N
MW705.95 g/mol
LogP14.81
Rot. Bonds6

About N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine

N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine (PubChem CID 118178040) has the molecular formula C54H43N and a molecular weight of 705.95 g/mol. Its IUPAC name is N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine.

Molecular Properties

Compound NameN,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine
PubChem CID118178040
Molecular FormulaC54H43N
Molecular Weight705.95 g/mol
Exact Mass705.34
IUPAC NameN,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(c(-c5cc6ccc7cccc8ccc(c5)c6c78)c5c3CCCC5)CCCC4)cc2)cc1
InChIInChI=1S/C54H43N/c1-3-12-36(13-4-1)38-26-30-45(31-27-38)55(46-32-28-39(29-33-46)37-14-5-2-6-15-37)54-49-20-9-7-18-47(49)53(48-19-8-10-21-50(48)54)44-34-42-24-22-40-16-11-17-41-23-25-43(35-44)52(42)51(40)41/h1-6,11-17,22-35H,7-10,18-21H2
InChIKeyYQXVELHRLRSXBU-UHFFFAOYSA-N
XLogP14.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.95
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[4-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)phenyl]-1-N,4-N-bis(10-phenyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)benzene-1,4-diamine
CID 118180101
4-phenyl-N-(4-phenylphenyl)-N-[4-[10-(4-phenylphenyl)-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl]phenyl]aniline
CID 118178056
9-N,9-N,10-N,10-N-tetraphenyl-1,2,3,4,5,6,7,8-octahydroanthracene-9,10-diamine
CID 118180118
5-(10-phenyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 118178106
3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
CID 132991349
N,N-bis(4-phenylphenyl)-6-[10-(4-phenylphenyl)-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl]pyridin-3-amine
CID 118178096
9-(10-phenyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-N,N-bis(4-phenylphenyl)perylen-3-amine
CID 118178093
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 167410735
9-N,10-N-diphenyl-9-N,10-N-di(triphenylen-2-yl)-1,2,3,4,5,6,7,8-octahydroanthracene-9,10-diamine
CID 118180150
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine?
The IUPAC name of N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine (CID 118178040) is N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine.
What is the SMILES notation for N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine?
The canonical SMILES for N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3c4c(c(-c5cc6ccc7cccc8ccc(c5)c6c78)c5c3CCCC5)CCCC4)cc2)cc1.
What is the InChIKey of N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine?
The InChIKey is YQXVELHRLRSXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43N/c1-3-12-36(13-4-1)38-26-30-45(31-27-38)55(46-32-28-39(29-33-46)37-14-5-2-6-15-37)54-49-20-9-7-18-47(49)53(48-19-8-10-21-50(48)54)44-34-42-24-22-40-16-11-17-41-23-25-43(35-44)52(42)51(40)41/h1-6,11-17,22-35H,7-10,18-21H2.
What are the key properties of N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine?
N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine has a molecular weight of 705.95 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenylphenyl)-10-pyren-2-yl-1,2,3,4,5,6,7,8-octahydroanthracen-9-amine is sourced from PubChem (CID 118178040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).