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

C46H35NS2 — CID 163740161

IUPACN-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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2-c2c(ccc3c2sc2ccc4ccccc4c23)C1(C)C
InChIInChI=1S/C46H35NS2/c1-45(2)37-23-22-35-42-32-15-9-8-12-28(32)18-24-41(42)49-44(35)43(37)34-21-19-31(27-38(34)46(45,3)4)47(29-13-6-5-7-14-29)30-20-25-40-36(26-30)33-16-10-11-17-39(33)48-40/h5-27H,1-4H3
InChIKeyKKSSRYFAXWBCQZ-UHFFFAOYSA-N
MW665.93 g/mol
LogP14.28
Rot. Bonds3

About 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

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 (PubChem CID 163740161) has the molecular formula C46H35NS2 and a molecular weight of 665.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID163740161
Molecular FormulaC46H35NS2
Molecular Weight665.93 g/mol
Exact Mass665.22
IUPAC NameN-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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2-c2c(ccc3c2sc2ccc4ccccc4c23)C1(C)C
InChIInChI=1S/C46H35NS2/c1-45(2)37-23-22-35-42-32-15-9-8-12-28(32)18-24-41(42)49-44(35)43(37)34-21-19-31(27-38(34)46(45,3)4)47(29-13-6-5-7-14-29)30-20-25-40-36(26-30)33-16-10-11-17-39(33)48-40/h5-27H,1-4H3
InChIKeyKKSSRYFAXWBCQZ-UHFFFAOYSA-N
XLogP14.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.93
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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CID 163620316
N-(9,9-dimethylfluoren-2-yl)-10,10,11,11-tetramethyl-N-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaen-7-amine;N-phenyl-N-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)dibenzothiophen-2-amine;N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzothiophen-2-amine
CID 163907133
7,7-dimethyl-N,N-dinaphthalen-2-ylfluoreno[5,6-b][1]benzothiol-9-amine
CID 158075221
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
N-phenyl-N-(12,12,13,13-tetramethylnaphtho[1,2-b]phenanthren-2-yl)dibenzothiophen-2-amine
CID 163972313
N-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzothiol-9-amine
CID 118405241
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
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
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N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
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14,14-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 157246234
N-(4-naphthalen-2-ylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 130266206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)ccc2-c2c(ccc3c2sc2ccc4ccccc4c23)C1(C)C.
What is the InChIKey of 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?
The InChIKey is KKSSRYFAXWBCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NS2/c1-45(2)37-23-22-35-42-32-15-9-8-12-28(32)18-24-41(42)49-44(35)43(37)34-21-19-31(27-38(34)46(45,3)4)47(29-13-6-5-7-14-29)30-20-25-40-36(26-30)33-16-10-11-17-39(33)48-40/h5-27H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 665.93 g/mol, XLogP of 14.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163740161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).