15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine

C42H30N2S — CID 172504369

IUPAC15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
SMILESCC1(C)c2cc3ccc4ccc(N(c5ccccc5)c5ccccc5)cc4c3cc2-c2cc3sc(-c4ccccc4)nc3cc21
InChIInChI=1S/C42H30N2S/c1-42(2)37-22-29-19-18-27-20-21-32(44(30-14-8-4-9-15-30)31-16-10-5-11-17-31)23-33(27)34(29)24-35(37)36-25-40-39(26-38(36)42)43-41(45-40)28-12-6-3-7-13-28/h3-26H,1-2H3
InChIKeyVOKCPOULUYJAMN-UHFFFAOYSA-N
MW594.78 g/mol
LogP12.05
Rot. Bonds4

About 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine

15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine (PubChem CID 172504369) has the molecular formula C42H30N2S and a molecular weight of 594.78 g/mol. Its IUPAC name is 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine.

Molecular Properties

Compound Name15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
PubChem CID172504369
Molecular FormulaC42H30N2S
Molecular Weight594.78 g/mol
Exact Mass594.21
IUPAC Name15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
SMILESCC1(C)c2cc3ccc4ccc(N(c5ccccc5)c5ccccc5)cc4c3cc2-c2cc3sc(-c4ccccc4)nc3cc21
InChIInChI=1S/C42H30N2S/c1-42(2)37-22-29-19-18-27-20-21-32(44(30-14-8-4-9-15-30)31-16-10-5-11-17-31)23-33(27)34(29)24-35(37)36-25-40-39(26-38(36)42)43-41(45-40)28-12-6-3-7-13-28/h3-26H,1-2H3
InChIKeyVOKCPOULUYJAMN-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

Computed Properties (RDKit)

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

Analyze 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine with MolForge

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)benzo[e][1,3]benzothiazol-8-amine
CID 155473988
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
CID 163724214
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731651
15,15-dimethyl-N-naphthalen-2-yl-20-phenyl-N-(4-phenylphenyl)-21-oxa-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine
CID 172504380
25,25-dimethyl-16-N,28-N-diphenyl-16-N,28-N-bis(4-trimethylsilylphenyl)heptacyclo[20.11.0.02,7.08,13.014,19.024,32.026,31]tritriaconta-1(33),2,4,6,8,10,12,14(19),15,17,20,22,24(32),26(31),27,29-hexadecaene-16,28-diamine
CID 163410937
2-N,7-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-methylphenyl)fluorene-2,7-diamine
CID 155473435
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-2-(4-phenylphenyl)-1,3-benzothiazol-5-amine
CID 168731637
5-N,9-N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-7,7-dimethyl-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 155473570
8,8-dimethyl-5-N,16-N-diphenyl-5-N,16-N-bis(4-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633470
9,9-dimethyl-N-[4-(2-phenylnaphtho[1,2-g][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 174294873
N-(9,9-dimethylfluoren-2-yl)-9-(2-phenyl-1,3-benzothiazol-6-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 175613439

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine?
The IUPAC name of 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine (CID 172504369) is 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine.
What is the SMILES notation for 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine?
The canonical SMILES for 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine is CC1(C)c2cc3ccc4ccc(N(c5ccccc5)c5ccccc5)cc4c3cc2-c2cc3sc(-c4ccccc4)nc3cc21.
What is the InChIKey of 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine?
The InChIKey is VOKCPOULUYJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2S/c1-42(2)37-22-29-19-18-27-20-21-32(44(30-14-8-4-9-15-30)31-16-10-5-11-17-31)23-33(27)34(29)24-35(37)36-25-40-39(26-38(36)42)43-41(45-40)28-12-6-3-7-13-28/h3-26H,1-2H3.
What are the key properties of 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine?
15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-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 15,15-dimethyl-N,N,20-triphenyl-21-thia-19-azahexacyclo[12.10.0.03,12.04,9.016,24.018,22]tetracosa-1(14),2,4(9),5,7,10,12,16,18(22),19,23-undecaen-6-amine is sourced from PubChem (CID 172504369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).