20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine

C36H31NS — CID 163425988

IUPAC20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc3sc4ccccc4c3cc2C1(C)C
InChIInChI=1S/C36H31NS/c1-35(2)31-20-19-26(37(24-13-7-5-8-14-24)25-15-9-6-10-16-25)21-28(31)29-23-34-30(22-32(29)36(35,3)4)27-17-11-12-18-33(27)38-34/h5-23H,1-4H3
InChIKeyZULXSRHVUHMCAC-UHFFFAOYSA-N
MW509.72 g/mol
LogP10.76
Rot. Bonds3

About 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine

20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine (PubChem CID 163425988) has the molecular formula C36H31NS and a molecular weight of 509.72 g/mol. Its IUPAC name is 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine.

Molecular Properties

Compound Name20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
PubChem CID163425988
Molecular FormulaC36H31NS
Molecular Weight509.72 g/mol
Exact Mass509.22
IUPAC Name20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc3sc4ccccc4c3cc2C1(C)C
InChIInChI=1S/C36H31NS/c1-35(2)31-20-19-26(37(24-13-7-5-8-14-24)25-15-9-6-10-16-25)21-28(31)29-23-34-30(22-32(29)36(35,3)4)27-17-11-12-18-33(27)38-34/h5-23H,1-4H3
InChIKeyZULXSRHVUHMCAC-UHFFFAOYSA-N
XLogP10.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine with MolForge

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Related Compounds

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CID 163620316
N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
CID 163972313
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CID 130463532
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-dibenzothiophen-2-yl-9,9,10,10-tetramethyl-N-phenyl-25-thiahexacyclo[12.11.0.02,11.03,8.015,24.016,21]pentacosa-1(14),2(11),3(8),4,6,12,15(24),16,18,20,22-undecaen-6-amine
CID 163740161
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
CID 163876739
N-phenyl-N-[3-(9,9,10,10-tetramethyl-6-phenylphenanthren-3-yl)phenyl]dibenzothiophen-1-amine
CID 163699330
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CID 121381708
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-dibenzothiophen-3-yl-N-phenyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaen-7-amine
CID 162475544
N-phenyl-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463442

Frequently Asked Questions

What is the IUPAC name of 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine?
The IUPAC name of 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine (CID 163425988) is 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine.
What is the SMILES notation for 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine?
The canonical SMILES for 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine is CC1(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc3sc4ccccc4c3cc2C1(C)C.
What is the InChIKey of 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine?
The InChIKey is ZULXSRHVUHMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31NS/c1-35(2)31-20-19-26(37(24-13-7-5-8-14-24)25-15-9-6-10-16-25)21-28(31)29-23-34-30(22-32(29)36(35,3)4)27-17-11-12-18-33(27)38-34/h5-23H,1-4H3.
What are the key properties of 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine?
20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine has a molecular weight of 509.72 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20,21,21-tetramethyl-N,N-diphenyl-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14(19),15,17-nonaen-16-amine is sourced from PubChem (CID 163425988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).