N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine

C87H56N2S3 — CID 165034727

IUPACN-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)ccc5c43)c21.c1ccc(N(c2ccc3c(ccc4ccc5c(ccc6c7ccccc7sc65)c43)c2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C45H31NS.C42H25NS2/c1-45(2)38-15-8-6-13-33(38)35-26-25-34-36(44(35)45)23-21-28-19-20-29-27-31(22-24-32(29)42(28)34)46(30-11-4-3-5-12-30)39-16-10-18-41-43(39)37-14-7-9-17-40(37)47-41;1-2-9-28(10-3-1)43(36-13-8-16-39-41(36)35-12-5-7-15-38(35)44-39)29-20-22-30-27(25-29)18-17-26-19-21-34-32(40(26)30)23-24-33-31-11-4-6-14-37(31)45-42(33)34/h3-27H,1-2H3;1-25H
InChIKeyNFBBYCRYCSSSQT-UHFFFAOYSA-N
MW1225.62 g/mol
LogP26.64
Rot. Bonds6

About N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine

N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine (PubChem CID 165034727) has the molecular formula C87H56N2S3 and a molecular weight of 1225.62 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine
PubChem CID165034727
Molecular FormulaC87H56N2S3
Molecular Weight1225.62 g/mol
Exact Mass1224.36
IUPAC NameN-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)ccc5c43)c21.c1ccc(N(c2ccc3c(ccc4ccc5c(ccc6c7ccccc7sc65)c43)c2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C45H31NS.C42H25NS2/c1-45(2)38-15-8-6-13-33(38)35-26-25-34-36(44(35)45)23-21-28-19-20-29-27-31(22-24-32(29)42(28)34)46(30-11-4-3-5-12-30)39-16-10-18-41-43(39)37-14-7-9-17-40(37)47-41;1-2-9-28(10-3-1)43(36-13-8-16-39-41(36)35-12-5-7-15-38(35)44-39)29-20-22-30-27(25-29)18-17-26-19-21-34-32(40(26)30)23-24-33-31-11-4-6-14-37(31)45-42(33)34/h3-27H,1-2H3;1-25H
InChIKeyNFBBYCRYCSSSQT-UHFFFAOYSA-N
XLogP26.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.62
LogP ≤ 526.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
16,16-dimethyl-N-phenyl-N-(4-phenylphenyl)hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine
CID 164721855
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-6-amine
CID 163449904
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)fluoren-2-amine
CID 170216934
12,12-dimethyl-N-naphthalen-2-yl-N-phenylfluoreno[1,2-b][1]benzothiol-2-amine
CID 146491208
N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)dibenzothiophen-1-amine;N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine;N-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 158728666
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170216259

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine (CID 165034727) is N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine is CC1(C)c2ccccc2-c2ccc3c(ccc4ccc5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)ccc5c43)c21.c1ccc(N(c2ccc3c(ccc4ccc5c(ccc6c7ccccc7sc65)c43)c2)c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine?
The InChIKey is NFBBYCRYCSSSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NS.C42H25NS2/c1-45(2)38-15-8-6-13-33(38)35-26-25-34-36(44(35)45)23-21-28-19-20-29-27-31(22-24-32(29)42(28)34)46(30-11-4-3-5-12-30)39-16-10-18-41-43(39)37-14-7-9-17-40(37)47-41;1-2-9-28(10-3-1)43(36-13-8-16-39-41(36)35-12-5-7-15-38(35)44-39)29-20-22-30-27(25-29)18-17-26-19-21-34-32(40(26)30)23-24-33-31-11-4-6-14-37(31)45-42(33)34/h3-27H,1-2H3;1-25H.
What are the key properties of N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine?
N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine has a molecular weight of 1225.62 g/mol, XLogP of 26.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-phenyl-16-thiahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaen-6-amine;N-(16,16-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),17,19,21,24-dodecaenyl)-N-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 165034727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).