29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene

C33H21N — CID 171043591

IUPAC29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
SMILESc1cc2cc(c1)-c1cccc(c1)-c1nccc3ccc(cc13)-c1ccccc1-c1cccc-2c1
InChIInChI=1S/C33H21N/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1/h1-21H
InChIKeyWFXPZRWWZAIFDE-UHFFFAOYSA-N
MW431.54 g/mol
LogP8.88
Rot. Bonds

About 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene

29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene (PubChem CID 171043591) has the molecular formula C33H21N and a molecular weight of 431.54 g/mol. Its IUPAC name is 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene.

Molecular Properties

Compound Name29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
PubChem CID171043591
Molecular FormulaC33H21N
Molecular Weight431.54 g/mol
Exact Mass431.17
IUPAC Name29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene
SMILESc1cc2cc(c1)-c1cccc(c1)-c1nccc3ccc(cc13)-c1ccccc1-c1cccc-2c1
InChIInChI=1S/C33H21N/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1/h1-21H
InChIKeyWFXPZRWWZAIFDE-UHFFFAOYSA-N
XLogP8.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene?
The IUPAC name of 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene (CID 171043591) is 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene.
What is the SMILES notation for 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene?
The canonical SMILES for 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene is c1cc2cc(c1)-c1cccc(c1)-c1nccc3ccc(cc13)-c1ccccc1-c1cccc-2c1.
What is the InChIKey of 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene?
The InChIKey is WFXPZRWWZAIFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1/h1-21H.
What are the key properties of 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene?
29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene has a molecular weight of 431.54 g/mol, XLogP of 8.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 29-azaheptacyclo[21.6.2.12,6.17,11.112,16.017,22.026,30]tetratriaconta-1(29),2,4,6(34),7,9,11(33),12(32),13,15,17,19,21,23(31),24,26(30),27-heptadecaene is sourced from PubChem (CID 171043591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).