N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine

C64H48N2 — CID 167195798

IUPACN-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
SMILESC1=CC2CCC3=CC(c4ccc(N(c5cccc(-c6ccc(-c7ccccc7)c7c6c6ccccc6n7-c6ccccc6)c5)c5ccc6c(ccc7ccccc76)c5)cc4)=CCC3C2C=C1
InChIInChI=1S/C64H48N2/c1-3-14-44(15-4-1)60-39-38-59(63-61-24-11-12-25-62(61)66(64(60)63)51-19-5-2-6-20-51)48-18-13-21-53(41-48)65(54-35-37-58-50(42-54)29-27-46-17-8-10-23-56(46)58)52-33-30-43(31-34-52)47-32-36-57-49(40-47)28-26-45-16-7-9-22-55(45)57/h1-25,27,29-35,37-42,45,55,57H,26,28,36H2
InChIKeyKGTAWSQVJDPSDX-UHFFFAOYSA-N
MW845.10 g/mol
LogP17.38
Rot. Bonds7

About N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine

N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine (PubChem CID 167195798) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
PubChem CID167195798
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC NameN-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine
SMILESC1=CC2CCC3=CC(c4ccc(N(c5cccc(-c6ccc(-c7ccccc7)c7c6c6ccccc6n7-c6ccccc6)c5)c5ccc6c(ccc7ccccc76)c5)cc4)=CCC3C2C=C1
InChIInChI=1S/C64H48N2/c1-3-14-44(15-4-1)60-39-38-59(63-61-24-11-12-25-62(61)66(64(60)63)51-19-5-2-6-20-51)48-18-13-21-53(41-48)65(54-35-37-58-50(42-54)29-27-46-17-8-10-23-56(46)58)52-33-30-43(31-34-52)47-32-36-57-49(40-47)28-26-45-16-7-9-22-55(45)57/h1-25,27,29-35,37-42,45,55,57H,26,28,36H2
InChIKeyKGTAWSQVJDPSDX-UHFFFAOYSA-N
XLogP17.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 517.38
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-(1,9-diphenylcarbazol-4-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 166659546
3-(1,9-diphenylcarbazol-4-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166659999
N-(4-phenanthren-9-ylphenyl)-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]phenanthren-2-amine
CID 167196384
N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 167195599
N-[3-(8,9-diphenylcarbazol-4-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)phenanthren-2-amine
CID 167195327
N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]aniline
CID 166660622
N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166660282
N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
CID 166660445
N-(4-phenanthren-2-ylphenyl)-N-[3-(9-phenylcarbazol-4-yl)phenyl]naphthalen-2-amine
CID 166659919
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-[4-(9-phenylcarbazol-4-yl)phenyl]phenanthren-2-amine
CID 169065016
3-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 169063013
N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660342

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The IUPAC name of N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine (CID 167195798) is N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine.
What is the SMILES notation for N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The canonical SMILES for N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine is C1=CC2CCC3=CC(c4ccc(N(c5cccc(-c6ccc(-c7ccccc7)c7c6c6ccccc6n7-c6ccccc6)c5)c5ccc6c(ccc7ccccc76)c5)cc4)=CCC3C2C=C1.
What is the InChIKey of N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
The InChIKey is KGTAWSQVJDPSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-14-44(15-4-1)60-39-38-59(63-61-24-11-12-25-62(61)66(64(60)63)51-19-5-2-6-20-51)48-18-13-21-53(41-48)65(54-35-37-58-50(42-54)29-27-46-17-8-10-23-56(46)58)52-33-30-43(31-34-52)47-32-36-57-49(40-47)28-26-45-16-7-9-22-55(45)57/h1-25,27,29-35,37-42,45,55,57H,26,28,36H2.
What are the key properties of N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine?
N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine has a molecular weight of 845.10 g/mol, XLogP of 17.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4a,4b,8a,9,10-hexahydrophenanthren-2-yl)phenyl]-N-[3-(1,9-diphenylcarbazol-4-yl)phenyl]phenanthren-2-amine is sourced from PubChem (CID 167195798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).