N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine

C40H25NS — CID 167087601

IUPACN-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3ccc4ccc5c6ccccc6ccc5c4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-12-29(13-3-1)41(36-18-9-16-34-32-15-6-7-19-37(32)42-40(34)36)35-17-8-11-27-20-21-28-23-24-31-30-14-5-4-10-26(30)22-25-33(31)38(28)39(27)35/h1-25H
InChIKeyLVZSOILYVQNJHO-UHFFFAOYSA-N
MW551.71 g/mol
LogP12.14
Rot. Bonds3

About N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine

N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine (PubChem CID 167087601) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
PubChem CID167087601
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC NameN-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine
SMILESc1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3ccc4ccc5c6ccccc6ccc5c4c23)cc1
InChIInChI=1S/C40H25NS/c1-2-12-29(13-3-1)41(36-18-9-16-34-32-15-6-7-19-37(32)42-40(34)36)35-17-8-11-27-20-21-28-23-24-31-30-14-5-4-10-26(30)22-25-33(31)38(28)39(27)35/h1-25H
InChIKeyLVZSOILYVQNJHO-UHFFFAOYSA-N
XLogP12.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine with MolForge

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Related Compounds

N-chrysen-2-yl-N-phenyldibenzothiophen-4-amine
CID 170130330
N-benzo[c]phenanthren-5-yl-N-phenyldibenzothiophen-4-amine
CID 167184430
N-dibenzothiophen-4-yl-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-4-amine
CID 138718885
6-N-dibenzothiophen-4-yl-1-N-(6-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 135192257
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740
1-N,6-N-di(dibenzothiophen-4-yl)-6-N-phenyl-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 118952332
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-phenyl-N-[1-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-2-yl]dibenzothiophen-4-amine
CID 166008457
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-chrysen-3-yl-N-phenylnaphtho[1,2-b][1]benzothiol-7-amine
CID 170140474
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405

Frequently Asked Questions

What is the IUPAC name of N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine?
The IUPAC name of N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine (CID 167087601) is N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine is c1ccc(N(c2cccc3c2sc2ccccc23)c2cccc3ccc4ccc5c6ccccc6ccc5c4c23)cc1.
What is the InChIKey of N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine?
The InChIKey is LVZSOILYVQNJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-2-12-29(13-3-1)41(36-18-9-16-34-32-15-6-7-19-37(32)42-40(34)36)35-17-8-11-27-20-21-28-23-24-31-30-14-5-4-10-26(30)22-25-33(31)38(28)39(27)35/h1-25H.
What are the key properties of N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine?
N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine has a molecular weight of 551.71 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 167087601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).