8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine

C46H46N2 — CID 15400415

IUPAC8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=c1ccccc1=C=C=C=C=2
InChIInChI=1S/C46H46N2/c1-5-9-33-47(34-10-6-2)45-31-29-41-25-17-15-23-39-21-13-14-22-40(39)24-16-18-26-42-30-32-46(48(35-11-7-3)36-12-8-4)38-44(42)28-20-19-27-43(41)37-45/h13-14,21-22,29-32,37-38H,5-12,33-36H2,1-4H3
InChIKeyJDVSNRJWJQSMAJ-UHFFFAOYSA-N
MW626.89 g/mol
LogP5.79
Rot. Bonds14

About 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine

8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine (PubChem CID 15400415) has the molecular formula C46H46N2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine.

Molecular Properties

Compound Name8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine
PubChem CID15400415
Molecular FormulaC46H46N2
Molecular Weight626.89 g/mol
Exact Mass626.37
IUPAC Name8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine
SMILESCCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=c1ccccc1=C=C=C=C=2
InChIInChI=1S/C46H46N2/c1-5-9-33-47(34-10-6-2)45-31-29-41-25-17-15-23-39-21-13-14-22-40(39)24-16-18-26-42-30-32-46(48(35-11-7-3)36-12-8-4)38-44(42)28-20-19-27-43(41)37-45/h13-14,21-22,29-32,37-38H,5-12,33-36H2,1-4H3
InChIKeyJDVSNRJWJQSMAJ-UHFFFAOYSA-N
XLogP5.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine?
The IUPAC name of 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine (CID 15400415) is 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine.
What is the SMILES notation for 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine?
The canonical SMILES for 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine is CCCCN(CCCC)c1ccc2c(c1)=C=C=C=C=c1cc(N(CCCC)CCCC)ccc1=C=C=C=C=c1ccccc1=C=C=C=C=2.
What is the InChIKey of 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine?
The InChIKey is JDVSNRJWJQSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2/c1-5-9-33-47(34-10-6-2)45-31-29-41-25-17-15-23-39-21-13-14-22-40(39)24-16-18-26-42-30-32-46(48(35-11-7-3)36-12-8-4)38-44(42)28-20-19-27-43(41)37-45/h13-14,21-22,29-32,37-38H,5-12,33-36H2,1-4H3.
What are the key properties of 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine?
8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine has a molecular weight of 626.89 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,29-N,29-N-tetrabutyltetracyclo[24.4.0.06,11.016,21]triaconta-1,2,3,4,5,7,9,11,12,13,14,15,17,19,21,22,23,24,25,27,29-henicosaene-8,29-diamine is sourced from PubChem (CID 15400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).