11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene

C48H36N4 — CID 139198359

IUPAC11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
SMILESCc1ccc(C2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3C(c3ccc(C)cc3)c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C48H36N4/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46/h3-26,39-40,49-52H,1-2H3
InChIKeyFEGXBIPBNCNTQI-UHFFFAOYSA-N
MW668.84 g/mol
LogP12.24
Rot. Bonds2

About 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene

11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene (PubChem CID 139198359) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene.

Molecular Properties

Compound Name11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
PubChem CID139198359
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
SMILESCc1ccc(C2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3C(c3ccc(C)cc3)c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C48H36N4/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46/h3-26,39-40,49-52H,1-2H3
InChIKeyFEGXBIPBNCNTQI-UHFFFAOYSA-N
XLogP12.24
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 512.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
CID 139198358
1,3-dimethyl-10-phenyl-5,10-dihydroindeno[1,2-b]indole
CID 132521659
5-(4-chlorophenyl)-2-cyclopropyl-4-iodo-3-(4-methylphenyl)-5,10-dihydroazepino[3,4-b]indol-1-one
CID 53475181
2,12-diphenyl-10,15-diazapentacyclo[12.7.0.03,11.04,9.016,21]henicosa-1(14),3(11),4,6,8,12,16,18,20-nonaene
CID 132850896
(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
CID 100972317
1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
CID 3352504
6,12-bis(3,5-ditert-butylphenyl)-5,6,11,12-tetrahydroindolo[3,2-b]carbazole
CID 25197870
3-(aziridin-2-yl)-2-methyl-1H-indole
CID 82468105
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole;ethane
CID 91098062
4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115125055
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901

Frequently Asked Questions

What is the IUPAC name of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene?
The IUPAC name of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene (CID 139198359) is 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene.
What is the SMILES notation for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene?
The canonical SMILES for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene is Cc1ccc(C2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3C(c3ccc(C)cc3)c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene?
The InChIKey is FEGXBIPBNCNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4/c1-27-19-23-29(24-20-27)39-41-31-11-3-7-15-35(31)49-45(41)47-43(33-13-5-9-17-37(33)51-47)40(30-25-21-28(2)22-26-30)44-34-14-6-10-18-38(34)52-48(44)46-42(39)32-12-4-8-16-36(32)50-46/h3-26,39-40,49-52H,1-2H3.
What are the key properties of 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene?
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene has a molecular weight of 668.84 g/mol, XLogP of 12.24, 2 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene is sourced from PubChem (CID 139198359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).