6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

C98H74N4O2 — CID 158439457

IUPAC6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C60H46N2O2.C38H28N2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h5-38H,1-4H3;1-28H
InChIKeyHCQBPDFTODHSCM-UHFFFAOYSA-N
MW1339.70 g/mol
LogP29.06
Rot. Bonds14

About 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine

6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (PubChem CID 158439457) has the molecular formula C98H74N4O2 and a molecular weight of 1339.70 g/mol. Its IUPAC name is 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.

Molecular Properties

Compound Name6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
PubChem CID158439457
Molecular FormulaC98H74N4O2
Molecular Weight1339.70 g/mol
Exact Mass1338.58
IUPAC Name6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
SMILESCC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C60H46N2O2.C38H28N2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h5-38H,1-4H3;1-28H
InChIKeyHCQBPDFTODHSCM-UHFFFAOYSA-N
XLogP29.06
TPSA39.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.70
LogP ≤ 529.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine with MolForge

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Related Compounds

12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 131993922
6-N,12-N-bis(8-methyldibenzofuran-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(8-methyldibenzothiophen-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 161152265
N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
CID 154600454
2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
1-N,6-N-di(dibenzofuran-4-yl)-4,9-di(propan-2-yl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 118929937
6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 88598763
6-N,12-N-bis(8-methyldibenzofuran-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine;6-N,12-N-di(dibenzothiophen-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 165094367
9-N-dibenzofuran-4-yl-5-N,5-N,9-N-triphenylnaphtho[1,2-b][1]benzofuran-5,9-diamine
CID 155172997
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
N-dibenzofuran-4-yl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]dibenzofuran-4-amine
CID 71126744
N-dibenzofuran-4-yl-N,7-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-amine
CID 155423986
9-N,18-N-di(dibenzofuran-4-yl)-12,12-dimethyl-9-N,18-N-diphenylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3,5,7,9,13,15,17,19,21,23-dodecaene-9,18-diamine
CID 176780075

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The IUPAC name of 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine (CID 158439457) is 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine.
What is the SMILES notation for 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The canonical SMILES for 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is CC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(N(c2ccccc2)c2c3ccccc3c(N(c3ccccc3)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
The InChIKey is HCQBPDFTODHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2O2.C38H28N2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54;1-5-17-29(18-6-1)39(30-19-7-2-8-20-30)37-33-25-13-15-27-35(33)38(36-28-16-14-26-34(36)37)40(31-21-9-3-10-22-31)32-23-11-4-12-24-32/h5-38H,1-4H3;1-28H.
What are the key properties of 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine?
6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine has a molecular weight of 1339.70 g/mol, XLogP of 29.06, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine is sourced from PubChem (CID 158439457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).