N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine

C43H31NS — CID 129118397

IUPACN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3
InChIKeyXNMQUPVBOOZRNM-UHFFFAOYSA-N
MW593.80 g/mol
LogP13.26
Rot. Bonds4

About N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine

N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine (PubChem CID 129118397) has the molecular formula C43H31NS and a molecular weight of 593.80 g/mol. Its IUPAC name is N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine.

Molecular Properties

Compound NameN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
PubChem CID129118397
Molecular FormulaC43H31NS
Molecular Weight593.80 g/mol
Exact Mass593.22
IUPAC NameN,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine
SMILESCC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12
InChIInChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3
InChIKeyXNMQUPVBOOZRNM-UHFFFAOYSA-N
XLogP13.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.80
LogP ≤ 513.26
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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Frequently Asked Questions

What is the IUPAC name of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The IUPAC name of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine (CID 129118397) is N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine.
What is the SMILES notation for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The canonical SMILES for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine is CC(C)c1cccc2c1sc1c(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cccc12.
What is the InChIKey of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
The InChIKey is XNMQUPVBOOZRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NS/c1-27(2)30-21-11-22-37-38-23-12-24-39(43(38)45-42(30)37)44(40-25-28-13-3-5-15-31(28)33-17-7-9-19-35(33)40)41-26-29-14-4-6-16-32(29)34-18-8-10-20-36(34)41/h3-27H,1-2H3.
What are the key properties of N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine?
N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine has a molecular weight of 593.80 g/mol, XLogP of 13.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(phenanthren-9-yl)-6-propan-2-yldibenzothiophen-4-amine is sourced from PubChem (CID 129118397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).