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

C43H31NS — CID 170043081

IUPACN-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5sc6ccccc6c5c4c3)cccc21
InChIInChI=1S/C43H31NS/c1-43(2)36-18-8-6-16-33(36)42-37(43)19-11-20-38(42)44(31-15-10-14-30(26-31)28-12-4-3-5-13-28)32-24-22-29-23-25-40-41(35(29)27-32)34-17-7-9-21-39(34)45-40/h3-27H,1-2H3
InChIKeySCBSLQMPJRQVMM-UHFFFAOYSA-N
MW593.80 g/mol
LogP12.65
Rot. Bonds4

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

N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine (PubChem CID 170043081) has the molecular formula C43H31NS and a molecular weight of 593.80 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
PubChem CID170043081
Molecular FormulaC43H31NS
Molecular Weight593.80 g/mol
Exact Mass593.22
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5sc6ccccc6c5c4c3)cccc21
InChIInChI=1S/C43H31NS/c1-43(2)36-18-8-6-16-33(36)42-37(43)19-11-20-38(42)44(31-15-10-14-30(26-31)28-12-4-3-5-13-28)32-24-22-29-23-25-40-41(35(29)27-32)34-17-7-9-21-39(34)45-40/h3-27H,1-2H3
InChIKeySCBSLQMPJRQVMM-UHFFFAOYSA-N
XLogP12.65
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 ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
N,N-bis(4-phenylphenyl)-3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)aniline;N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]aniline
CID 162033324
N-(3,5-diphenylphenyl)-9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-4-amine
CID 168807524
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-(2-dibenzothiophen-1-ylphenyl)-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-4-amine
CID 176583192
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine (CID 170043081) is N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine is CC1(C)c2ccccc2-c2c(N(c3cccc(-c4ccccc4)c3)c3ccc4ccc5sc6ccccc6c5c4c3)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
The InChIKey is SCBSLQMPJRQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NS/c1-43(2)36-18-8-6-16-33(36)42-37(43)19-11-20-38(42)44(31-15-10-14-30(26-31)28-12-4-3-5-13-28)32-24-22-29-23-25-40-41(35(29)27-32)34-17-7-9-21-39(34)45-40/h3-27H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine?
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine has a molecular weight of 593.80 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 170043081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).