N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine

C65H49N — CID 154935711

IUPACN-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine
SMILESC1=Cc2ccc3c(c2CC1)CC(c1ccc(N(C2=CC=C(c4ccc5ccc6ccccc6c5c4)CC2)c2cccc4c2-c2ccccc2C4c2ccccc2-c2ccccc2)cc1)C=C3
InChIInChI=1S/C65H49N/c1-2-13-45(14-3-1)54-17-8-9-20-57(54)64-58-21-10-11-22-59(58)65-60(64)23-12-24-63(65)66(52-37-33-43(34-38-52)50-31-29-48-27-25-46-15-4-6-18-55(46)61(48)41-50)53-39-35-44(36-40-53)51-32-30-49-28-26-47-16-5-7-19-56(47)62(49)42-51/h1-6,8-18,20-33,35-37,39-41,51,64H,7,19,34,38,42H2
InChIKeyWRBHXOJGCIGTSZ-UHFFFAOYSA-N
MW844.11 g/mol
LogP17.03
Rot. Bonds7

About N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine

N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine (PubChem CID 154935711) has the molecular formula C65H49N and a molecular weight of 844.11 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine.

Molecular Properties

Compound NameN-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine
PubChem CID154935711
Molecular FormulaC65H49N
Molecular Weight844.11 g/mol
Exact Mass843.39
IUPAC NameN-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine
SMILESC1=Cc2ccc3c(c2CC1)CC(c1ccc(N(C2=CC=C(c4ccc5ccc6ccccc6c5c4)CC2)c2cccc4c2-c2ccccc2C4c2ccccc2-c2ccccc2)cc1)C=C3
InChIInChI=1S/C65H49N/c1-2-13-45(14-3-1)54-17-8-9-20-57(54)64-58-21-10-11-22-59(58)65-60(64)23-12-24-63(65)66(52-37-33-43(34-38-52)50-31-29-48-27-25-46-15-4-6-18-55(46)61(48)41-50)53-39-35-44(36-40-53)51-32-30-49-28-26-47-16-5-7-19-56(47)62(49)42-51/h1-6,8-18,20-33,35-37,39-41,51,64H,7,19,34,38,42H2
InChIKeyWRBHXOJGCIGTSZ-UHFFFAOYSA-N
XLogP17.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.11
LogP ≤ 517.03
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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Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine?
The IUPAC name of N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine (CID 154935711) is N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine.
What is the SMILES notation for N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine?
The canonical SMILES for N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine is C1=Cc2ccc3c(c2CC1)CC(c1ccc(N(C2=CC=C(c4ccc5ccc6ccccc6c5c4)CC2)c2cccc4c2-c2ccccc2C4c2ccccc2-c2ccccc2)cc1)C=C3.
What is the InChIKey of N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine?
The InChIKey is WRBHXOJGCIGTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49N/c1-2-13-45(14-3-1)54-17-8-9-20-57(54)64-58-21-10-11-22-59(58)65-60(64)23-12-24-63(65)66(52-37-33-43(34-38-52)50-31-29-48-27-25-46-15-4-6-18-55(46)61(48)41-50)53-39-35-44(36-40-53)51-32-30-49-28-26-47-16-5-7-19-56(47)62(49)42-51/h1-6,8-18,20-33,35-37,39-41,51,64H,7,19,34,38,42H2.
What are the key properties of N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine?
N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine has a molecular weight of 844.11 g/mol, XLogP of 17.03, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-3-ylcyclohexa-1,3-dien-1-yl)-9-(2-phenylphenyl)-N-[4-(3,4,5,6-tetrahydrophenanthren-3-yl)phenyl]-9H-fluoren-4-amine is sourced from PubChem (CID 154935711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).