N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine

C46H28N2S — CID 162236061

IUPACN-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine
SMILESc1ccc(N(c2ccc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)cc2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C46H28N2S/c1-2-12-30(13-3-1)47(38-20-10-22-42-44(38)37-16-6-7-21-41(37)49-42)31-24-26-32(27-25-31)48-39-19-9-18-36-34-15-5-4-14-33(34)35-17-8-11-29-23-28-40(48)46(43(29)35)45(36)39/h1-28H
InChIKeyXPYGZDRDWXQBGS-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.42
Rot. Bonds4

About N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine

N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine (PubChem CID 162236061) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine
PubChem CID162236061
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC NameN-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine
SMILESc1ccc(N(c2ccc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)cc2)c2cccc3sc4ccccc4c23)cc1
InChIInChI=1S/C46H28N2S/c1-2-12-30(13-3-1)47(38-20-10-22-42-44(38)37-16-6-7-21-41(37)49-42)31-24-26-32(27-25-31)48-39-19-9-18-36-34-15-5-4-14-33(34)35-17-8-11-29-23-28-40(48)46(43(29)35)45(36)39/h1-28H
InChIKeyXPYGZDRDWXQBGS-UHFFFAOYSA-N
XLogP13.42
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine with MolForge

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Related Compounds

N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 166847774
N-[2-(9-phenylcarbazol-4-yl)phenyl]-N-[2-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 170298472
N-phenyl-N-[4-[4-[1-(2-phenylphenyl)benzo[c]carbazol-7-yl]phenyl]phenyl]naphthalen-1-amine
CID 177101002
N-dibenzothiophen-1-yl-9-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]carbazol-3-amine
CID 170298457
N-chrysen-3-yl-N-dibenzothiophen-1-yl-9-phenylcarbazol-3-amine
CID 170138626
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 90128459
N-dibenzothiophen-1-yl-5-phenyl-N-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163581433
N-phenyl-N-[3-(9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaen-17-yl)phenyl]phenanthren-2-amine
CID 165022485
N-[4-(6-naphthalen-1-yl-9-triphenylen-2-ylcarbazol-3-yl)phenyl]-N-phenyldibenzothiophen-1-amine
CID 89492267
N-dibenzothiophen-1-yl-N-(4-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-9-phenylcarbazol-2-amine
CID 167357300
6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 166896336
N-(4-carbazol-9-ylphenyl)-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-1-amine
CID 167236455

Frequently Asked Questions

What is the IUPAC name of N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine?
The IUPAC name of N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine (CID 162236061) is N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine?
The canonical SMILES for N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine is c1ccc(N(c2ccc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)cc2)c2cccc3sc4ccccc4c23)cc1.
What is the InChIKey of N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine?
The InChIKey is XPYGZDRDWXQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-12-30(13-3-1)47(38-20-10-22-42-44(38)37-16-6-7-21-41(37)49-42)31-24-26-32(27-25-31)48-39-19-9-18-36-34-15-5-4-14-33(34)35-17-8-11-29-23-28-40(48)46(43(29)35)45(36)39/h1-28H.
What are the key properties of N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine?
N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine has a molecular weight of 640.81 g/mol, XLogP of 13.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-N-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 162236061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).