carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

C106H103Cl4F8N6O9+ — CID 160541837

About carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid

carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (PubChem CID 160541837) has the molecular formula C106H103Cl4F8N6O9+ and a molecular weight of 1898.82 g/mol. Its IUPAC name is carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

Molecular Properties

• Compound Name: carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• PubChem CID: 160541837
• Molecular Formula: C106H103Cl4F8N6O9+
• Molecular Weight: 1898.82 g/mol
• Exact Mass: 1895.64
• IUPAC Name: carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
• SMILES: CC1(C)CCN2CCC(C)(C)c3c4c(cc1c32)C(c1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c3c(c1O4)C(C)(C)CC[N+]=3CCC2(C)C.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C(O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[CH3-].[CH3-]
• InChI: InChI=1S/C40H42F4N2O3.C32H26Cl4N2O3.C32H26F4N2O3.2CH3/c1-37(2)9-13-45-15-11-39(5,6)26-32(45)21(37)17-19-23(24-25(36(47)48)29(42)31(44)30(43)28(24)41)20-18-22-33-27(35(20)49-34(19)26)40(7,8)12-16-46(33)14-10-38(22,3)4;2*33-24-22(23(32(39)40)25(34)27(36)26(24)35)21-19-13-15-5-1-9-37-11-3-7-17(28(15)37)30(19)41-31-18-8-4-12-38-10-2-6-16(29(18)38)14-20(21)31;;/h17-18H,9-16H2,1-8H3;2*13-14H,1-12H2;2*1H3/q;;;2*-1/p+3
• InChIKey: QWWSZHHXGIWNSZ-UHFFFAOYSA-Q
• XLogP: 19.03
• TPSA: 158.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1898.82
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The IUPAC name of carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid (CID 160541837) is carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid.

What is the SMILES notation for carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The canonical SMILES for carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is CC1(C)CCN2CCC(C)(C)c3c4c(cc1c32)C(c1c(F)c(F)c(F)c(F)c1C(=O)O)=c1cc2c3c(c1O4)C(C)(C)CC[N+]=3CCC2(C)C.O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C(O)c1c(F)c(F)c(F)c(F)c1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.[CH3-].[CH3-].

What is the InChIKey of carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

The InChIKey is QWWSZHHXGIWNSZ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C40H42F4N2O3.C32H26Cl4N2O3.C32H26F4N2O3.2CH3/c1-37(2)9-13-45-15-11-39(5,6)26-32(45)21(37)17-19-23(24-25(36(47)48)29(42)31(44)30(43)28(24)41)20-18-22-33-27(35(20)49-34(19)26)40(7,8)12-16-46(33)14-10-38(22,3)4;2*33-24-22(23(32(39)40)25(34)27(36)26(24)35)21-19-13-15-5-1-9-37-11-3-7-17(28(15)37)30(19)41-31-18-8-4-12-38-10-2-6-16(29(18)38)14-20(21)31;;/h17-18H,9-16H2,1-8H3;2*13-14H,1-12H2;2*1H3/q;;;2*-1/p+3.

What are the key properties of carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid?

carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid has a molecular weight of 1898.82 g/mol, XLogP of 19.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2,3,4,5-tetrachloro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(6,6,12,12,20,20,26,26-octamethyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-16-yl)benzoic acid;2,3,4,5-tetrafluoro-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid is sourced from PubChem (CID 160541837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).