6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine

C57H42N2O2 — CID 126552148

IUPAC6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine
SMILESCc1ccc2oc3ccc(N(c4ccccc4)c4cc5c6ccccc6c(N(c6ccc7oc8ccc(C)cc8c7c6)C6C=CC=C[C@@H]6C)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C57H42N2O2/c1-35-21-25-54-47(29-35)49-31-39(23-27-56(49)60-54)58(38-14-5-4-6-15-38)52-33-45-42-17-9-11-19-44(42)53(34-46(45)41-16-8-10-18-43(41)52)59(51-20-12-7-13-37(51)3)40-24-28-57-50(32-40)48-30-36(2)22-26-55(48)61-57/h4-34,37,51H,1-3H3/t37-,51?/m0/s1
InChIKeyQJEFCWVYAYKKFH-CXMIKXMOSA-N
MW786.98 g/mol
LogP16.30
Rot. Bonds6

About 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine

6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine (PubChem CID 126552148) has the molecular formula C57H42N2O2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine.

Molecular Properties

Compound Name6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine
PubChem CID126552148
Molecular FormulaC57H42N2O2
Molecular Weight786.98 g/mol
Exact Mass786.32
IUPAC Name6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine
SMILESCc1ccc2oc3ccc(N(c4ccccc4)c4cc5c6ccccc6c(N(c6ccc7oc8ccc(C)cc8c7c6)C6C=CC=C[C@@H]6C)cc5c5ccccc45)cc3c2c1
InChIInChI=1S/C57H42N2O2/c1-35-21-25-54-47(29-35)49-31-39(23-27-56(49)60-54)58(38-14-5-4-6-15-38)52-33-45-42-17-9-11-19-44(42)53(34-46(45)41-16-8-10-18-43(41)52)59(51-20-12-7-13-37(51)3)40-24-28-57-50(32-40)48-30-36(2)22-26-55(48)61-57/h4-34,37,51H,1-3H3/t37-,51?/m0/s1
InChIKeyQJEFCWVYAYKKFH-CXMIKXMOSA-N
XLogP16.30
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine?
The IUPAC name of 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine (CID 126552148) is 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine.
What is the SMILES notation for 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine?
The canonical SMILES for 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine is Cc1ccc2oc3ccc(N(c4ccccc4)c4cc5c6ccccc6c(N(c6ccc7oc8ccc(C)cc8c7c6)C6C=CC=C[C@@H]6C)cc5c5ccccc45)cc3c2c1.
What is the InChIKey of 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine?
The InChIKey is QJEFCWVYAYKKFH-CXMIKXMOSA-N. The full InChI is InChI=1S/C57H42N2O2/c1-35-21-25-54-47(29-35)49-31-39(23-27-56(49)60-54)58(38-14-5-4-6-15-38)52-33-45-42-17-9-11-19-44(42)53(34-46(45)41-16-8-10-18-43(41)52)59(51-20-12-7-13-37(51)3)40-24-28-57-50(32-40)48-30-36(2)22-26-55(48)61-57/h4-34,37,51H,1-3H3/t37-,51?/m0/s1.
What are the key properties of 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine?
6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine has a molecular weight of 786.98 g/mol, XLogP of 16.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(6S)-6-methylcyclohexa-2,4-dien-1-yl]-6-N,12-N-bis(8-methyldibenzofuran-2-yl)-12-N-phenylchrysene-6,12-diamine is sourced from PubChem (CID 126552148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).