8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone

C60H50N4O4+2 — CID 102171737

IUPAC8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4cc[n+](C)cc4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8cc[n+](C)cc8c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C60H50N4O4/c1-27(2)31-13-11-14-32(28(3)4)55(31)63-57(65)41-21-37-35-17-19-62(10)26-46(35)40-24-44-48-42(58(66)64(60(44)68)56-33(29(5)6)15-12-16-34(56)30(7)8)22-38-36-18-20-61(9)25-45(36)39-23-43(59(63)67)47(41)53-49(37)52(40)54(48)50(38)51(39)53/h11-30H,1-10H3/q+2
InChIKeyMRMNZMUKRYAXDB-UHFFFAOYSA-N
MW891.08 g/mol
LogP11.57
Rot. Bonds6

About 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone

8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone (PubChem CID 102171737) has the molecular formula C60H50N4O4+2 and a molecular weight of 891.08 g/mol. Its IUPAC name is 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone.

Molecular Properties

Compound Name8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone
PubChem CID102171737
Molecular FormulaC60H50N4O4+2
Molecular Weight891.08 g/mol
Exact Mass890.38
IUPAC Name8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4cc[n+](C)cc4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8cc[n+](C)cc8c8cc(c1=O)c2c1c3c4c(c65)c7c81
InChIInChI=1S/C60H50N4O4/c1-27(2)31-13-11-14-32(28(3)4)55(31)63-57(65)41-21-37-35-17-19-62(10)26-46(35)40-24-44-48-42(58(66)64(60(44)68)56-33(29(5)6)15-12-16-34(56)30(7)8)22-38-36-18-20-61(9)25-45(36)39-23-43(59(63)67)47(41)53-49(37)52(40)54(48)50(38)51(39)53/h11-30H,1-10H3/q+2
InChIKeyMRMNZMUKRYAXDB-UHFFFAOYSA-N
XLogP11.57
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone?
The IUPAC name of 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone (CID 102171737) is 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone.
What is the SMILES notation for 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone?
The canonical SMILES for 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc3c4cc[n+](C)cc4c4cc5c(=O)n(-c6c(C(C)C)cccc6C(C)C)c(=O)c6cc7c8cc[n+](C)cc8c8cc(c1=O)c2c1c3c4c(c65)c7c81.
What is the InChIKey of 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone?
The InChIKey is MRMNZMUKRYAXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N4O4/c1-27(2)31-13-11-14-32(28(3)4)55(31)63-57(65)41-21-37-35-17-19-62(10)26-46(35)40-24-44-48-42(58(66)64(60(44)68)56-33(29(5)6)15-12-16-34(56)30(7)8)22-38-36-18-20-61(9)25-45(36)39-23-43(59(63)67)47(41)53-49(37)52(40)54(48)50(38)51(39)53/h11-30H,1-10H3/q+2.
What are the key properties of 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone?
8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone has a molecular weight of 891.08 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone is sourced from PubChem (CID 102171737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).