3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene

C30H26N4+2 — CID 102025049

IUPAC3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene
SMILESc1ccc2c3c4ccccc4c(c2c1)Cn1cc[n+](c1)Cc1ccc(cc1)C[n+]1ccn(c1)C3
InChIInChI=1S/C30H26N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16,21-22H,17-20H2/q+2
InChIKeyCHYWTCVDKZRWIC-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.68
Rot. Bonds

About 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene

3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene (PubChem CID 102025049) has the molecular formula C30H26N4+2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene.

Molecular Properties

Compound Name3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene
PubChem CID102025049
Molecular FormulaC30H26N4+2
Molecular Weight442.57 g/mol
Exact Mass442.21
IUPAC Name3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene
SMILESc1ccc2c3c4ccccc4c(c2c1)Cn1cc[n+](c1)Cc1ccc(cc1)C[n+]1ccn(c1)C3
InChIInChI=1S/C30H26N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16,21-22H,17-20H2/q+2
InChIKeyCHYWTCVDKZRWIC-UHFFFAOYSA-N
XLogP4.68
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene with MolForge

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Related Compounds

6,11-diaza-3,14-diazoniatetracyclo[14.2.2.13,6.111,14]docosa-1(18),3(22),4,12,14(21),16,19-heptaene
CID 15195906
3,17,23-triaza-6,14-diazoniapentacyclo[17.3.1.13,6.18,12.114,17]hexacosa-1(23),4,6(26),8(25),9,11,14(24),15,19,21-decaene
CID 101205744
3,10,17,24-tetrazonianonacyclo[24.6.6.23,6.27,10.212,15.217,20.221,24.027,32.033,38]octatetraconta-1(33),3(48),4,6(47),7(46),8,10(45),12(44),13,15(43),17,19,21,23,26(38),27,29,31,34,36,39,41-docosaene tetrabromide
CID 53309854
24-methyl-6,13,22,24-tetraza-3,16-diazoniapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(22),3(25),4,8,10,14,16(23),18,20-nonaene
CID 101131168
bis(acetonitrile);6,15,23,32-tetraza-1,3,18,20-tetrazoniaheptacyclo[30.2.1.13,6.115,18.120,23.08,13.025,30]octatriaconta-1(35),3(38),4,8,10,12,16,18(37),20(36),21,25,27,29,33-tetradecaene;tetrahexafluorophosphate
CID 139159303
2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine
CID 101223276
2-methyl-1,3-dihydrophenanthro[9,10-c]pyrrole
CID 21493546
CID 140820000
CID 140820000
tetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene
CID 14980237
tetracyclo[6.6.6.02,7.09,14]icosa-1,3,5,7,9,11,13-heptaene
CID 10015487
20,31-diaza-1,12-diazonianonacyclo[30.6.2.23,6.27,10.212,19.222,25.226,29.013,18.033,38]pentaconta-1(39),3(50),4,6(49),7(48),8,10(47),12(46),13,15,17,19(45),22,24,26,28,32(40),33,35,37,41,43-docosaene
CID 10557577
2,3-dihydro-1H-phenanthro[9,10-c]pyrrole
CID 21493542

Frequently Asked Questions

What is the IUPAC name of 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene?
The IUPAC name of 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene (CID 102025049) is 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene.
What is the SMILES notation for 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene?
The canonical SMILES for 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene is c1ccc2c3c4ccccc4c(c2c1)Cn1cc[n+](c1)Cc1ccc(cc1)C[n+]1ccn(c1)C3.
What is the InChIKey of 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene?
The InChIKey is CHYWTCVDKZRWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4/c1-2-6-26-25(5-1)29-19-33-15-13-31(21-33)17-23-9-11-24(12-10-23)18-32-14-16-34(22-32)20-30(26)28-8-4-3-7-27(28)29/h1-16,21-22H,17-20H2/q+2.
What are the key properties of 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene?
3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene has a molecular weight of 442.57 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-diaza-6,13-diazoniaheptacyclo[16.6.6.28,11.13,6.113,16.019,24.025,30]tetratriaconta-1(25),4,6(34),8(33),9,11(32),13(31),14,18(30),19,21,23,26,28-tetradecaene is sourced from PubChem (CID 102025049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).