N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine

C58H37NS — CID 167397663

IUPACN-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
SMILESc1ccc(-c2ccc3c(c2)sc2cccc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c23)cc1
InChIInChI=1S/C58H37NS/c1-2-11-38(12-3-1)44-29-34-52-57(37-44)60-56-20-10-19-55(58(52)56)59(46-30-25-39(26-31-46)43-24-23-41-22-21-40-13-4-6-15-48(40)53(41)35-43)47-32-27-42(28-33-47)54-36-45-14-5-7-16-49(45)50-17-8-9-18-51(50)54/h1-37H
InChIKeyLHCPHFZVGBRVQT-UHFFFAOYSA-N
MW780.01 g/mol
LogP17.14
Rot. Bonds6

About N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine

N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine (PubChem CID 167397663) has the molecular formula C58H37NS and a molecular weight of 780.01 g/mol. Its IUPAC name is N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
PubChem CID167397663
Molecular FormulaC58H37NS
Molecular Weight780.01 g/mol
Exact Mass779.26
IUPAC NameN-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
SMILESc1ccc(-c2ccc3c(c2)sc2cccc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c23)cc1
InChIInChI=1S/C58H37NS/c1-2-11-38(12-3-1)44-29-34-52-57(37-44)60-56-20-10-19-55(58(52)56)59(46-30-25-39(26-31-46)43-24-23-41-22-21-40-13-4-6-15-48(40)53(41)35-43)47-32-27-42(28-33-47)54-36-45-14-5-7-16-49(45)50-17-8-9-18-51(50)54/h1-37H
InChIKeyLHCPHFZVGBRVQT-UHFFFAOYSA-N
XLogP17.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-[2-(4-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 169007799
N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[4-(8-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-1-amine
CID 154605490
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 167184560
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 142614490
N-(7-phenanthren-9-ylnaphthalen-2-yl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007066
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)-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-amine
CID 164994948
N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)-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-amine
CID 165062294

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine?
The IUPAC name of N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine (CID 167397663) is N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine.
What is the SMILES notation for N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine?
The canonical SMILES for N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine is c1ccc(-c2ccc3c(c2)sc2cccc(N(c4ccc(-c5ccc6ccc7ccccc7c6c5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)c23)cc1.
What is the InChIKey of N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine?
The InChIKey is LHCPHFZVGBRVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS/c1-2-11-38(12-3-1)44-29-34-52-57(37-44)60-56-20-10-19-55(58(52)56)59(46-30-25-39(26-31-46)43-24-23-41-22-21-40-13-4-6-15-48(40)53(41)35-43)47-32-27-42(28-33-47)54-36-45-14-5-7-16-49(45)50-17-8-9-18-51(50)54/h1-37H.
What are the key properties of N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine?
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine has a molecular weight of 780.01 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 167397663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).