CID 158260810

C199H130N15U4+5 — CID 158260810

IUPAC—
SMILES[U+2].[U+2].[U+2].[U+2].[c-]1cc2[n+](cc1C1C=CC=C[CH-]1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c2[n+](cc1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.[c-]1ccccc1-c1[c-]cc[n+]2c1-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21
InChIInChI=1S/C41H26N3.C41H28N3.2C41H26N3.C35H24N3.4U/c1-2-10-24(11-3-1)25-15-9-23-42-40(25)44-34-18-7-5-13-28(34)31-21-22-35-37(39(31)44)41(42)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)38(30)36(29)41;1-2-9-24(10-3-1)25-17-22-36-42(23-25)41-32-14-8-13-26(32)29-18-19-30-27-11-4-6-15-33(27)43(39(30)37(29)41)35-21-20-31-28-12-5-7-16-34(28)44(36)40(31)38(35)41;2*1-2-9-24(10-3-1)25-21-22-42-36(23-25)44-34-16-7-5-12-28(34)31-19-20-35-38(40(31)44)41(42)32-14-8-13-26(32)29-17-18-30-27-11-4-6-15-33(27)43(35)39(30)37(29)41;1-3-12-27-21(8-1)24-16-15-23-20-10-7-11-26(20)35-31(23)33(24)37(27)29-18-17-25-22-9-2-4-13-28(22)38(34(25)32(29)35)30-14-5-6-19-36(30)35;;;;/h1-7,9-10,12-13,17-23,26,32H,8,14,16H2;1-7,9-12,15-16,18-24,26,32H,8,13-14H2;1-7,9,11-12,15-20,22-23,26,32H,8,13-14H2;1-7,9,11-12,15-22,26,32H,8,13-14H2;1-6,8-9,12-20,26H,7,10-11H2;;;;/q4*-1;+1;4*+2
InChIKeyNQTVLKKXGDHRMB-UHFFFAOYSA-N
MW3683.45 g/mol
LogP42.44
Rot. Bonds4

About CID 158260810

CID 158260810 (PubChem CID 158260810) has the molecular formula C199H130N15U4+5 and a molecular weight of 3683.45 g/mol.

Molecular Properties

Compound NameCID 158260810
PubChem CID158260810
Molecular FormulaC199H130N15U4+5
Molecular Weight3683.45 g/mol
Exact Mass3681.26
IUPAC Name—
SMILES[U+2].[U+2].[U+2].[U+2].[c-]1cc2[n+](cc1C1C=CC=C[CH-]1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c2[n+](cc1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.[c-]1ccccc1-c1[c-]cc[n+]2c1-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21
InChIInChI=1S/C41H26N3.C41H28N3.2C41H26N3.C35H24N3.4U/c1-2-10-24(11-3-1)25-15-9-23-42-40(25)44-34-18-7-5-13-28(34)31-21-22-35-37(39(31)44)41(42)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)38(30)36(29)41;1-2-9-24(10-3-1)25-17-22-36-42(23-25)41-32-14-8-13-26(32)29-18-19-30-27-11-4-6-15-33(27)43(39(30)37(29)41)35-21-20-31-28-12-5-7-16-34(28)44(36)40(31)38(35)41;2*1-2-9-24(10-3-1)25-21-22-42-36(23-25)44-34-16-7-5-12-28(34)31-19-20-35-38(40(31)44)41(42)32-14-8-13-26(32)29-17-18-30-27-11-4-6-15-33(27)43(35)39(30)37(29)41;1-3-12-27-21(8-1)24-16-15-23-20-10-7-11-26(20)35-31(23)33(24)37(27)29-18-17-25-22-9-2-4-13-28(22)38(34(25)32(29)35)30-14-5-6-19-36(30)35;;;;/h1-7,9-10,12-13,17-23,26,32H,8,14,16H2;1-7,9-12,15-16,18-24,26,32H,8,13-14H2;1-7,9,11-12,15-20,22-23,26,32H,8,13-14H2;1-7,9,11-12,15-22,26,32H,8,13-14H2;1-6,8-9,12-20,26H,7,10-11H2;;;;/q4*-1;+1;4*+2
InChIKeyNQTVLKKXGDHRMB-UHFFFAOYSA-N
XLogP42.44
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms218
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003683.45
LogP ≤ 542.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 158512296
CID 158512296
12,23-diaza-34-azoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
CID 158512297
13,19-diazaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14(37),15,17,20,22,24,26(36),27,29(35)-pentadecaene
CID 158278408
8,26,37-triaza-2-azoniatridecacyclo[28.13.2.115,19.01,17.02,7.08,16.09,14.018,26.020,25.027,44.031,36.037,45.038,43]hexatetraconta-2,4,6,9,11,13,15,17,19(46),20,22,24,27(44),28,30(45),31,33,35,38,40,42-henicosaene
CID 159776856
19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene
CID 161322502
5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 157217799
4-dibenzofuran-2-yl-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157348896
8-phenyl-12,23-diaza-34,35-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-7,9,11(38),13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-pentadecaene
CID 158247601
4-(3,5-dimethyl-6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaen-4-yl)-1-phenyl-1,4-azaborinine;4-(31,33-dimethyl-8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaen-32-yl)-1-phenyl-1,4-azaborinine;4-(31,33-dimethyl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaen-32-yl)-1-phenyl-1,4-azaborinine;4-(33,35-dimethyl-8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)-1-phenyl-1,4-azaborinine;1-phenyl-4-(6,12,23-triaza-2,34-diazoniaundecacyclo[17.15.2.11,7.123,30.02,6.012,36.013,18.022,35.024,29.011,38.034,37]octatriaconta-2,4,7(38),8,10,13,15,17,19(36),20,22(35),24,26,28,30(37),31,33-heptadecaen-4-yl)-1,4-azaborinine;1-phenyl-4-(8,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.215,18.01,17.02,7.08,16.09,14.020,25.026,36.029,35.030,34]octatriaconta-2,4,6,9,11,13,15,17,20,22,24,26(36),27,29(35),31,33,37-heptadecaen-32-yl)-1,4-azaborinine;1-phenyl-4-(8,26,32-triaza-2,36-diazoniaundecacyclo[25.9.1.115,19.01,17.02,7.08,16.09,14.018,26.020,25.031,37.032,36]octatriaconta-2,4,6,9,11,13,15,17,19(38),20,22,24,27,29,31(37),33,35-heptadecaen-34-yl)-1,4-azaborinine;1-phenyl-4-(13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaen-32-yl)-1,4-azaborinine
CID 159449403
15-[(N-phenylanilino)methyl]-22-oxa-8-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaen-17-amine
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32-naphthalen-2-yl-13,19,30-triaza-2,34-diazoniaundecacyclo[17.15.2.11,14.12,6.07,12.020,25.026,36.029,35.030,34.013,38.018,37]octatriaconta-2,4,6(38),7,9,11,14,16,18(37),20,22,24,26(36),27,29(35),31,33-heptadecaene
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2-[6-(12,12-dimethyl-11-phenyl-1,2,3,4,4a,12a-hexahydroindeno[2,1-a]carbazol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazole
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Frequently Asked Questions

What is the IUPAC name of CID 158260810?
The IUPAC name of CID 158260810 (CID 158260810) is not available.
What is the SMILES notation for CID 158260810?
The canonical SMILES for CID 158260810 is [U+2].[U+2].[U+2].[U+2].[c-]1cc2[n+](cc1C1C=CC=C[CH-]1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c2[n+](cc1)C13c4c(ccc5c6ccccc6n(c45)-c4ccc5c6ccccc6n-2c5c41)C1CCCC13.[c-]1ccccc1-c1[c-]c[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.[c-]1ccccc1-c1[c-]cc[n+]2c1-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.c1cc[n+]2c(c1)-n1c3ccccc3c3ccc4c(c31)C21c2c(ccc3c5ccccc5n-4c23)C2CCCC21.
What is the InChIKey of CID 158260810?
The InChIKey is NQTVLKKXGDHRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N3.C41H28N3.2C41H26N3.C35H24N3.4U/c1-2-10-24(11-3-1)25-15-9-23-42-40(25)44-34-18-7-5-13-28(34)31-21-22-35-37(39(31)44)41(42)32-16-8-14-26(32)29-19-20-30-27-12-4-6-17-33(27)43(35)38(30)36(29)41;1-2-9-24(10-3-1)25-17-22-36-42(23-25)41-32-14-8-13-26(32)29-18-19-30-27-11-4-6-15-33(27)43(39(30)37(29)41)35-21-20-31-28-12-5-7-16-34(28)44(36)40(31)38(35)41;2*1-2-9-24(10-3-1)25-21-22-42-36(23-25)44-34-16-7-5-12-28(34)31-19-20-35-38(40(31)44)41(42)32-14-8-13-26(32)29-17-18-30-27-11-4-6-15-33(27)43(35)39(30)37(29)41;1-3-12-27-21(8-1)24-16-15-23-20-10-7-11-26(20)35-31(23)33(24)37(27)29-18-17-25-22-9-2-4-13-28(22)38(34(25)32(29)35)30-14-5-6-19-36(30)35;;;;/h1-7,9-10,12-13,17-23,26,32H,8,14,16H2;1-7,9-12,15-16,18-24,26,32H,8,13-14H2;1-7,9,11-12,15-20,22-23,26,32H,8,13-14H2;1-7,9,11-12,15-22,26,32H,8,13-14H2;1-6,8-9,12-20,26H,7,10-11H2;;;;/q4*-1;+1;4*+2.
What are the key properties of CID 158260810?
CID 158260810 has a molecular weight of 3683.45 g/mol, XLogP of 42.44, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158260810 is sourced from PubChem (CID 158260810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).