CID 137270162

C72H63N4+ — CID 137270162

IUPAC—
SMILESCc1cc(C)c2cc(/C3=C(\c4cc5c(C)cc(C)cc(C)c-5c4)C4=N/C(=c5/cc/c([nH]5)=C(c5cc6c(C)cc(C)cc(C)c-6c5)/C(c5cc6c(C)cc(C)cc(C)c-6c5)=c5/cc/c([nH]5)=C5\[CH+]C=C3N5)C=C4)cc-2c(C)c1
InChIInChI=1S/C72H63N4/c1-37-21-41(5)53-29-49(30-54(53)42(6)22-37)69-65-17-13-61(73-65)62-15-19-67(75-62)71(51-33-57-45(9)25-39(3)26-46(10)58(57)34-51)72(52-35-59-47(11)27-40(4)28-48(12)60(59)36-52)68-20-16-64(76-68)63-14-18-66(74-63)70(69)50-31-55-43(7)23-38(2)24-44(8)56(55)32-50/h13-36,73-75H,1-12H3/q+1/b62-61-,64-63-,69-65-,70-66-,72-71-
InChIKeyBDGBVCMGDOCTKO-GPCPGPGJSA-N
MW984.32 g/mol
LogP14.10
Rot. Bonds4

About CID 137270162

CID 137270162 (PubChem CID 137270162) has the molecular formula C72H63N4+ and a molecular weight of 984.32 g/mol.

Molecular Properties

Compound NameCID 137270162
PubChem CID137270162
Molecular FormulaC72H63N4+
Molecular Weight984.32 g/mol
Exact Mass983.50
IUPAC Name—
SMILESCc1cc(C)c2cc(/C3=C(\c4cc5c(C)cc(C)cc(C)c-5c4)C4=N/C(=c5/cc/c([nH]5)=C(c5cc6c(C)cc(C)cc(C)c-6c5)/C(c5cc6c(C)cc(C)cc(C)c-6c5)=c5/cc/c([nH]5)=C5\[CH+]C=C3N5)C=C4)cc-2c(C)c1
InChIInChI=1S/C72H63N4/c1-37-21-41(5)53-29-49(30-54(53)42(6)22-37)69-65-17-13-61(73-65)62-15-19-67(75-62)71(51-33-57-45(9)25-39(3)26-46(10)58(57)34-51)72(52-35-59-47(11)27-40(4)28-48(12)60(59)36-52)68-20-16-64(76-68)63-14-18-66(74-63)70(69)50-31-55-43(7)23-38(2)24-44(8)56(55)32-50/h13-36,73-75H,1-12H3/q+1/b62-61-,64-63-,69-65-,70-66-,72-71-
InChIKeyBDGBVCMGDOCTKO-GPCPGPGJSA-N
XLogP14.10
TPSA55.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.32
LogP ≤ 514.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 137274510
5,10,15-tripyridin-2-yl-21H-corrin
CID 67104657
5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
CID 5482022
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
CID 132503776
17,22-diphenyl-2,7,12,27-tetrakis(2,4,6-trimethylphenyl)-33,34,35,38-tetrazaheptacyclo[26.2.2.28,11.13,6.113,16.118,21.123,26]octatriaconta-1,3,5,7,9,11,13(35),14,16,18,20,22,24,26(33),27,29,31,36-octadecaene
CID 102225810
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314
(7Z,12Z,16Z)-12,17-bis(4-methylphenyl)-7-phenyl-4,21-dioxa-22,23-diazapentacyclo[16.2.1.18,11.113,16.02,6]tricosa-1(20),2,5,7,9,11(23),12,14,16,18-decaene
CID 177447919
2,7,12,17-tetrakis(4-chlorophenyl)-27,28,29-triazahexacyclo[16.7.1.13,6.18,11.113,16.019,25]nonacosa-1(26),2,4,6(29),7,9,11,13(27),14,16,18,20,22,24-tetradecaene
CID 135424566
7,12-bis(4-tert-butylphenyl)-19,21-dimethoxy-20-methyl-2,17-diphenyl-23,24,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),2,4,6(25),7,9,11,13(23),14,16,18,20-dodecaene
CID 135627658
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
CID 135472049
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
(2Z,7Z,11Z)-12-(4-iodophenyl)-17,17-dimethyl-2,7-bis(4-methylphenyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13,15,18-decaene
CID 101420093

Frequently Asked Questions

What is the IUPAC name of CID 137270162?
The IUPAC name of CID 137270162 (CID 137270162) is not available.
What is the SMILES notation for CID 137270162?
The canonical SMILES for CID 137270162 is Cc1cc(C)c2cc(/C3=C(\c4cc5c(C)cc(C)cc(C)c-5c4)C4=N/C(=c5/cc/c([nH]5)=C(c5cc6c(C)cc(C)cc(C)c-6c5)/C(c5cc6c(C)cc(C)cc(C)c-6c5)=c5/cc/c([nH]5)=C5\[CH+]C=C3N5)C=C4)cc-2c(C)c1.
What is the InChIKey of CID 137270162?
The InChIKey is BDGBVCMGDOCTKO-GPCPGPGJSA-N. The full InChI is InChI=1S/C72H63N4/c1-37-21-41(5)53-29-49(30-54(53)42(6)22-37)69-65-17-13-61(73-65)62-15-19-67(75-62)71(51-33-57-45(9)25-39(3)26-46(10)58(57)34-51)72(52-35-59-47(11)27-40(4)28-48(12)60(59)36-52)68-20-16-64(76-68)63-14-18-66(74-63)70(69)50-31-55-43(7)23-38(2)24-44(8)56(55)32-50/h13-36,73-75H,1-12H3/q+1/b62-61-,64-63-,69-65-,70-66-,72-71-.
What are the key properties of CID 137270162?
CID 137270162 has a molecular weight of 984.32 g/mol, XLogP of 14.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137270162 is sourced from PubChem (CID 137270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).