N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine

C46H35NS2 — CID 163620316

IUPACN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine
SMILESCC1(C)c2cc3c(cc2-c2c(ccc4ccccc24)C1(C)C)sc1ccc(N(c2ccccc2)c2ccc4sc5ccccc5c4c2)cc13
InChIInChI=1S/C46H35NS2/c1-45(2)38-21-18-28-12-8-9-15-32(28)44(38)37-27-43-36(26-39(37)46(45,3)4)35-25-31(20-23-42(35)49-43)47(29-13-6-5-7-14-29)30-19-22-41-34(24-30)33-16-10-11-17-40(33)48-41/h5-27H,1-4H3
InChIKeyHNNWQTQNXBZQOT-UHFFFAOYSA-N
MW665.93 g/mol
LogP14.28
Rot. Bonds3

About N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine

N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine (PubChem CID 163620316) has the molecular formula C46H35NS2 and a molecular weight of 665.93 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine
PubChem CID163620316
Molecular FormulaC46H35NS2
Molecular Weight665.93 g/mol
Exact Mass665.22
IUPAC NameN-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine
SMILESCC1(C)c2cc3c(cc2-c2c(ccc4ccccc24)C1(C)C)sc1ccc(N(c2ccccc2)c2ccc4sc5ccccc5c4c2)cc13
InChIInChI=1S/C46H35NS2/c1-45(2)38-21-18-28-12-8-9-15-32(28)44(38)37-27-43-36(26-39(37)46(45,3)4)35-25-31(20-23-42(35)49-43)47(29-13-6-5-7-14-29)30-19-22-41-34(24-30)33-16-10-11-17-40(33)48-41/h5-27H,1-4H3
InChIKeyHNNWQTQNXBZQOT-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-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine with MolForge

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Related Compounds

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CID 170778912

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine?
The IUPAC name of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine (CID 163620316) is N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine is CC1(C)c2cc3c(cc2-c2c(ccc4ccccc24)C1(C)C)sc1ccc(N(c2ccccc2)c2ccc4sc5ccccc5c4c2)cc13.
What is the InChIKey of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine?
The InChIKey is HNNWQTQNXBZQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NS2/c1-45(2)38-21-18-28-12-8-9-15-32(28)44(38)37-27-43-36(26-39(37)46(45,3)4)35-25-31(20-23-42(35)49-43)47(29-13-6-5-7-14-29)30-19-22-41-34(24-30)33-16-10-11-17-40(33)48-41/h5-27H,1-4H3.
What are the key properties of N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine?
N-dibenzothiophen-2-yl-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-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-12,12,13,13-tetramethyl-N-phenyl-23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaen-19-amine is sourced from PubChem (CID 163620316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).