3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

C65H56N2 — CID 141369752

IUPAC3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(Nc2cc(C3CCCCC3)c3ccc4c(Nc5ccccc5)c(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c(C5CCCCC5)c5ccc2c3c45)cc1
InChIInChI=1S/C65H56N2/c1-6-20-43(21-7-1)56-42-59(66-48-26-12-4-13-27-48)53-39-40-54-60(44-22-8-2-9-23-44)61(64(67-49-28-14-5-15-29-49)55-41-38-52(56)62(53)63(54)55)45-34-36-47(37-35-45)65(46-24-10-3-11-25-46)57-32-18-16-30-50(57)51-31-17-19-33-58(51)65/h3-5,10-19,24-44,66-67H,1-2,6-9,20-23H2
InChIKeyYQMZKKSEPVVZSC-UHFFFAOYSA-N
MW865.18 g/mol
LogP18.20
Rot. Bonds9

About 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 141369752) has the molecular formula C65H56N2 and a molecular weight of 865.18 g/mol. Its IUPAC name is 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
PubChem CID141369752
Molecular FormulaC65H56N2
Molecular Weight865.18 g/mol
Exact Mass864.44
IUPAC Name3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(Nc2cc(C3CCCCC3)c3ccc4c(Nc5ccccc5)c(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c(C5CCCCC5)c5ccc2c3c45)cc1
InChIInChI=1S/C65H56N2/c1-6-20-43(21-7-1)56-42-59(66-48-26-12-4-13-27-48)53-39-40-54-60(44-22-8-2-9-23-44)61(64(67-49-28-14-5-15-29-49)55-41-38-52(56)62(53)63(54)55)45-34-36-47(37-35-45)65(46-24-10-3-11-25-46)57-32-18-16-30-50(57)51-31-17-19-33-58(51)65/h3-5,10-19,24-44,66-67H,1-2,6-9,20-23H2
InChIKeyYQMZKKSEPVVZSC-UHFFFAOYSA-N
XLogP18.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.18
LogP ≤ 518.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (CID 141369752) is 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is c1ccc(Nc2cc(C3CCCCC3)c3ccc4c(Nc5ccccc5)c(-c5ccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc5)c(C5CCCCC5)c5ccc2c3c45)cc1.
What is the InChIKey of 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is YQMZKKSEPVVZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56N2/c1-6-20-43(21-7-1)56-42-59(66-48-26-12-4-13-27-48)53-39-40-54-60(44-22-8-2-9-23-44)61(64(67-49-28-14-5-15-29-49)55-41-38-52(56)62(53)63(54)55)45-34-36-47(37-35-45)65(46-24-10-3-11-25-46)57-32-18-16-30-50(57)51-31-17-19-33-58(51)65/h3-5,10-19,24-44,66-67H,1-2,6-9,20-23H2.
What are the key properties of 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?
3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 865.18 g/mol, XLogP of 18.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dicyclohexyl-1-N,6-N-diphenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 141369752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).