N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine

C42H29N3 — CID 138494267

IUPACN,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine
SMILESC1=CC2c3ccccc3N3c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4ccccc4-n4c(c1c1ccccc14)C23
InChIInChI=1S/C42H29N3/c1-3-13-28(14-4-1)43(29-15-5-2-6-16-29)30-23-26-40-36(27-30)33-19-9-12-22-39(33)44-37-20-10-7-17-31(37)34-24-25-35-32-18-8-11-21-38(32)45(40)42(35)41(34)44/h1-27,35,42H
InChIKeyHIQVJCUFKALUCK-UHFFFAOYSA-N
MW575.72 g/mol
LogP11.08
Rot. Bonds3

About N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine

N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine (PubChem CID 138494267) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine.

Molecular Properties

Compound NameN,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine
PubChem CID138494267
Molecular FormulaC42H29N3
Molecular Weight575.72 g/mol
Exact Mass575.24
IUPAC NameN,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine
SMILESC1=CC2c3ccccc3N3c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4ccccc4-n4c(c1c1ccccc14)C23
InChIInChI=1S/C42H29N3/c1-3-13-28(14-4-1)43(29-15-5-2-6-16-29)30-23-26-40-36(27-30)33-19-9-12-22-39(33)44-37-20-10-7-17-31(37)34-24-25-35-32-18-8-11-21-38(32)45(40)42(35)41(34)44/h1-27,35,42H
InChIKeyHIQVJCUFKALUCK-UHFFFAOYSA-N
XLogP11.08
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine?
The IUPAC name of N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine (CID 138494267) is N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine.
What is the SMILES notation for N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine?
The canonical SMILES for N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine is C1=CC2c3ccccc3N3c4ccc(N(c5ccccc5)c5ccccc5)cc4-c4ccccc4-n4c(c1c1ccccc14)C23.
What is the InChIKey of N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine?
The InChIKey is HIQVJCUFKALUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-3-13-28(14-4-1)43(29-15-5-2-6-16-29)30-23-26-40-36(27-30)33-19-9-12-22-39(33)44-37-20-10-7-17-31(37)34-24-25-35-32-18-8-11-21-38(32)45(40)42(35)41(34)44/h1-27,35,42H.
What are the key properties of N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine?
N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine has a molecular weight of 575.72 g/mol, XLogP of 11.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine is sourced from PubChem (CID 138494267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).