N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine

C44H27NS — CID 177100626

IUPACN-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)ccc2c1
InChIInChI=1S/C44H27NS/c1-2-11-31-25-33(21-19-28(31)9-1)45(34-22-24-38-37-15-7-8-16-41(37)46-42(38)27-34)40-26-32-12-4-6-14-36(32)44-39(40)23-20-30-18-17-29-10-3-5-13-35(29)43(30)44/h1-27H
InChIKeyGZUFFUDZBHQJPU-UHFFFAOYSA-N
MW601.77 g/mol
LogP13.29
Rot. Bonds3

About N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine

N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine (PubChem CID 177100626) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
PubChem CID177100626
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC NameN-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)ccc2c1
InChIInChI=1S/C44H27NS/c1-2-11-31-25-33(21-19-28(31)9-1)45(34-22-24-38-37-15-7-8-16-41(37)46-42(38)27-34)40-26-32-12-4-6-14-36(32)44-39(40)23-20-30-18-17-29-10-3-5-13-35(29)43(30)44/h1-27H
InChIKeyGZUFFUDZBHQJPU-UHFFFAOYSA-N
XLogP13.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-(6-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177100618
N-benzo[c]phenanthren-5-yl-N-dibenzothiophen-2-yldibenzothiophen-3-amine
CID 167181721
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163769563
N-chrysen-5-yl-N-phenylnaphtho[2,3-b][1]benzothiol-9-amine
CID 170140707
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598
N-naphthalen-2-yl-N-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256597
N-(9,9-dimethylfluoren-3-yl)-N-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine
CID 177100291
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-(4-naphthalen-2-ylphenyl)-N-phenanthren-9-yldibenzothiophen-3-amine;N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yldibenzothiophen-3-amine
CID 163990903
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
N-benzo[g]phenanthren-3-yl-N-dibenzothiophen-3-yldibenzofuran-3-amine
CID 167183946
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The IUPAC name of N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine (CID 177100626) is N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine is c1ccc2cc(N(c3ccc4c(c3)sc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)ccc2c1.
What is the InChIKey of N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
The InChIKey is GZUFFUDZBHQJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-11-31-25-33(21-19-28(31)9-1)45(34-22-24-38-37-15-7-8-16-41(37)46-42(38)27-34)40-26-32-12-4-6-14-36(32)44-39(40)23-20-30-18-17-29-10-3-5-13-35(29)43(30)44/h1-27H.
What are the key properties of N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine?
N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine has a molecular weight of 601.77 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 177100626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).