N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine

C49H35NS2 — CID 170044099

IUPACN-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(C3=CC=C(c4ccc5c(c4)sc4ccc6ccccc6c45)CC3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C49H35NS2/c1-49(2)42-13-7-5-11-37(42)41-28-34(22-25-43(41)49)50(35-21-24-39-38-12-6-8-14-44(38)51-47(39)29-35)33-19-15-30(16-20-33)32-17-23-40-46(27-32)52-45-26-18-31-9-3-4-10-36(31)48(40)45/h3-15,17-19,21-29H,16,20H2,1-2H3
InChIKeyNWSKLAXGNLEXBO-UHFFFAOYSA-N
MW701.96 g/mol
LogP14.78
Rot. Bonds4

About N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine

N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine (PubChem CID 170044099) has the molecular formula C49H35NS2 and a molecular weight of 701.96 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine
PubChem CID170044099
Molecular FormulaC49H35NS2
Molecular Weight701.96 g/mol
Exact Mass701.22
IUPAC NameN-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(C3=CC=C(c4ccc5c(c4)sc4ccc6ccccc6c45)CC3)c3ccc4c(c3)sc3ccccc34)ccc21
InChIInChI=1S/C49H35NS2/c1-49(2)42-13-7-5-11-37(42)41-28-34(22-25-43(41)49)50(35-21-24-39-38-12-6-8-14-44(38)51-47(39)29-35)33-19-15-30(16-20-33)32-17-23-40-46(27-32)52-45-26-18-31-9-3-4-10-36(31)48(40)45/h3-15,17-19,21-29H,16,20H2,1-2H3
InChIKeyNWSKLAXGNLEXBO-UHFFFAOYSA-N
XLogP14.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-dibenzothiophen-3-ylcyclohexa-1,3-dien-1-yl)-N-[2-[2-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 156827482
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
CID 170042855
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
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-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 156522503

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine (CID 170044099) is N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2cc(N(C3=CC=C(c4ccc5c(c4)sc4ccc6ccccc6c45)CC3)c3ccc4c(c3)sc3ccccc34)ccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine?
The InChIKey is NWSKLAXGNLEXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NS2/c1-49(2)42-13-7-5-11-37(42)41-28-34(22-25-43(41)49)50(35-21-24-39-38-12-6-8-14-44(38)51-47(39)29-35)33-19-15-30(16-20-33)32-17-23-40-46(27-32)52-45-26-18-31-9-3-4-10-36(31)48(40)45/h3-15,17-19,21-29H,16,20H2,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine has a molecular weight of 701.96 g/mol, XLogP of 14.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170044099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).