3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine

C42H30N2S — CID 172504373

IUPAC3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)sc43)c21
InChIInChI=1S/C42H30N2S/c1-42(2)37-26-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)19-20-33(37)34-21-22-36-35(39(34)42)23-24-38-40(36)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3
InChIKeyFDCCBBRBTBCJMM-UHFFFAOYSA-N
MW594.78 g/mol
LogP12.05
Rot. Bonds4

About 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine

3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine (PubChem CID 172504373) has the molecular formula C42H30N2S and a molecular weight of 594.78 g/mol. Its IUPAC name is 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine.

Molecular Properties

Compound Name3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine
PubChem CID172504373
Molecular FormulaC42H30N2S
Molecular Weight594.78 g/mol
Exact Mass594.21
IUPAC Name3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)sc43)c21
InChIInChI=1S/C42H30N2S/c1-42(2)37-26-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)19-20-33(37)34-21-22-36-35(39(34)42)23-24-38-40(36)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3
InChIKeyFDCCBBRBTBCJMM-UHFFFAOYSA-N
XLogP12.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine with MolForge

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Related Compounds

9,9-dimethyl-N-[4-(2-phenylnaphtho[1,2-g][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 174294873
12,12-dimethyl-N-naphthalen-2-yl-N-phenylfluoreno[1,2-b][1]benzothiol-2-amine
CID 146491208
12,12-dimethyl-19-naphthalen-2-yl-N,N-diphenyl-20-oxa-18-azahexacyclo[11.11.0.02,11.04,9.014,22.017,21]tetracosa-1(13),2(11),3,5,7,9,14(22),15,17(21),18,23-undecaen-7-amine
CID 172504263
3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-oxa-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-7-amine
CID 172504163
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-(4-methylphenyl)benzo[a]fluoren-9-amine;N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-phenylbenzo[a]fluoren-9-amine;11,11-dimethyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[a]fluoren-9-amine
CID 160513135
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
9,9-dimethyl-N-[4-(2-naphthalen-2-ylnaphtho[1,2-e][1,3]benzothiazol-9-yl)phenyl]-N-phenylfluoren-2-amine
CID 171607645
N-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 118500262
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenyl-7-(4-phenylphenyl)fluoren-2-amine
CID 118428411
12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-phenylfluoreno[1,2-b][1]benzofuran-2-amine
CID 146437090
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
2-N-[3-[7-[4-(N-[9,9-dimethyl-7-(N-(4-naphthalen-2-ylphenyl)anilino)fluoren-2-yl]anilino)phenyl]naphthalen-2-yl]phenyl]-2-N-[4-[4-[3-[4-[N-[9,9-dimethyl-7-(N-[4-(3-phenylphenyl)phenyl]anilino)fluoren-2-yl]-4-(3-phenylphenyl)anilino]phenyl]phenyl]phenyl]phenyl]-9,9-dimethyl-7-N-phenyl-7-N-[4-(4-phenylphenyl)phenyl]fluorene-2,7-diamine
CID 134482074

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine?
The IUPAC name of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine (CID 172504373) is 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine.
What is the SMILES notation for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine?
The canonical SMILES for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2ccc3c(ccc4nc(-c5ccc6ccccc6c5)sc43)c21.
What is the InChIKey of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine?
The InChIKey is FDCCBBRBTBCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2S/c1-42(2)37-26-32(44(30-13-5-3-6-14-30)31-15-7-4-8-16-31)19-20-33(37)34-21-22-36-35(39(34)42)23-24-38-40(36)45-41(43-38)29-18-17-27-11-9-10-12-28(27)25-29/h3-26H,1-2H3.
What are the key properties of 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine?
3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine has a molecular weight of 594.78 g/mol, XLogP of 12.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-16-naphthalen-2-yl-N,N-diphenyl-15-thia-17-azapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14(18),16,19-nonaen-6-amine is sourced from PubChem (CID 172504373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).