N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine

C44H27NS2 — CID 165003854

IUPACN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4sc5ccccc5c43)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C44H27NS2/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)39(30)27-33)32-22-19-29(20-23-32)35-14-8-15-36-37-25-26-41-42(44(37)47-43(35)36)38-13-6-7-16-40(38)46-41/h1-27H
InChIKeyOKVMOXNFRJXPBW-UHFFFAOYSA-N
MW633.84 g/mol
LogP13.87
Rot. Bonds4

About N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine

N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine (PubChem CID 165003854) has the molecular formula C44H27NS2 and a molecular weight of 633.84 g/mol. Its IUPAC name is N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine.

Molecular Properties

Compound NameN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine
PubChem CID165003854
Molecular FormulaC44H27NS2
Molecular Weight633.84 g/mol
Exact Mass633.16
IUPAC NameN-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4sc5ccccc5c43)cc2)c2ccc3ccc4ccccc4c3c2)cc1
InChIInChI=1S/C44H27NS2/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)39(30)27-33)32-22-19-29(20-23-32)35-14-8-15-36-37-25-26-41-42(44(37)47-43(35)36)38-13-6-7-16-40(38)46-41/h1-27H
InChIKeyOKVMOXNFRJXPBW-UHFFFAOYSA-N
XLogP13.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine with MolForge

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Related Compounds

N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
7-N-dibenzothiophen-2-yl-7-N-(4-dibenzothiophen-4-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-(4-dibenzothiophen-4-ylphenyl)-7-N-(4-naphthalen-1-ylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;7-N-naphtho[1,2-b][1]benzothiol-8-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 157139417
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-4-phenylaniline
CID 165074957
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397609
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenylphenyl)benzo[c]phenanthren-2-amine
CID 167184166
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
3-N-dibenzothiophen-2-yl-1-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 118605050
9-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-2-amine
CID 166055432
N-phenanthren-3-yl-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-3-amine
CID 168809970
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661

Frequently Asked Questions

What is the IUPAC name of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine?
The IUPAC name of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine (CID 165003854) is N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine.
What is the SMILES notation for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine?
The canonical SMILES for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine is c1ccc(N(c2ccc(-c3cccc4c3sc3c4ccc4sc5ccccc5c43)cc2)c2ccc3ccc4ccccc4c3c2)cc1.
What is the InChIKey of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine?
The InChIKey is OKVMOXNFRJXPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS2/c1-2-10-31(11-3-1)45(33-24-21-30-18-17-28-9-4-5-12-34(28)39(30)27-33)32-22-19-29(20-23-32)35-14-8-15-36-37-25-26-41-42(44(37)47-43(35)36)38-13-6-7-16-40(38)46-41/h1-27H.
What are the key properties of N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine?
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine has a molecular weight of 633.84 g/mol, XLogP of 13.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)phenyl]-N-phenylphenanthren-3-amine is sourced from PubChem (CID 165003854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).