N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine

C43H25NS — CID 156664835

About N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine

N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine (PubChem CID 156664835) has the molecular formula C43H25NS and a molecular weight of 587.75 g/mol. Its IUPAC name is N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
• PubChem CID: 156664835
• Molecular Formula: C43H25NS
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.17
• IUPAC Name: N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
• SMILES: c1ccc(N(c2ccc3c(c2)C24c5ccccc5-c5cccc(c52)-c2cccc-3c24)c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C43H25NS/c1-2-11-26(12-3-1)44(37-20-10-22-39-40(37)34-14-5-7-21-38(34)45-39)27-23-24-29-31-16-9-18-33-32-17-8-15-30-28-13-4-6-19-35(28)43(41(30)32,42(31)33)36(29)25-27/h1-25H
• InChIKey: XINDRQULVALJLO-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine?

The IUPAC name of N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine (CID 156664835) is N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine.

What is the SMILES notation for N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine?

The canonical SMILES for N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine is c1ccc(N(c2ccc3c(c2)C24c5ccccc5-c5cccc(c52)-c2cccc-3c24)c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine?

The InChIKey is XINDRQULVALJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS/c1-2-11-26(12-3-1)44(37-20-10-22-39-40(37)34-14-5-7-21-38(34)45-39)27-23-24-29-31-16-9-18-33-32-17-8-15-30-28-13-4-6-19-35(28)43(41(30)32,42(31)33)36(29)25-27/h1-25H.

What are the key properties of N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine?

N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine has a molecular weight of 587.75 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 156664835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).