N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine

C52H31NS — CID 167411449

IUPACN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)cc1
InChIInChI=1S/C52H31NS/c1-2-11-32(12-3-1)39-16-4-6-21-46(39)53(37-27-28-41-40-17-5-7-22-47(40)54-48(41)31-37)38-29-36-26-25-35-14-9-19-43-42-18-8-13-33-23-24-34-15-10-20-44(51(34)49(33)42)45(30-38)52(36)50(35)43/h1-31H/b43-42-,45-44-
InChIKeyHRMKJNMSTGXZHA-ZFOKAIGLSA-N
MW701.89 g/mol
LogP15.55
Rot. Bonds4

About N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine

N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 167411449) has the molecular formula C52H31NS and a molecular weight of 701.89 g/mol. Its IUPAC name is N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
PubChem CID167411449
Molecular FormulaC52H31NS
Molecular Weight701.89 g/mol
Exact Mass701.22
IUPAC NameN-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)cc1
InChIInChI=1S/C52H31NS/c1-2-11-32(12-3-1)39-16-4-6-21-46(39)53(37-27-28-41-40-17-5-7-22-47(40)54-48(41)31-37)38-29-36-26-25-35-14-9-19-43-42-18-8-13-33-23-24-34-15-10-20-44(51(34)49(33)42)45(30-38)52(36)50(35)43/h1-31H/b43-42-,45-44-
InChIKeyHRMKJNMSTGXZHA-ZFOKAIGLSA-N
XLogP15.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine with MolForge

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Related Compounds

7-N-dibenzothiophen-3-yl-7-N-[3-(N-naphthalen-2-ylanilino)phenyl]-2-N-phenyl-2-N-(2-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979897
N-phenyl-N-(2-phenylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167412210
N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167411998
N-(2-phenylphenyl)-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 138493702
N-phenyl-N-(2-phenylphenyl)perylen-2-amine
CID 22013256
N-phenanthren-2-yl-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 172502601
N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168807435
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469
N-phenyl-N-[4-[2-(N-phenylanilino)phenyl]phenanthren-2-yl]dibenzothiophen-3-amine
CID 162490119
N-dibenzothiophen-2-yl-N-(5-naphthalen-1-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167235674
N,2-diphenyl-N-[3-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)phenyl]aniline
CID 164721803
N,N-bis(2-phenylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465274

Frequently Asked Questions

What is the IUPAC name of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine (CID 167411449) is N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)sc2ccccc23)c2cc3ccc4cccc5c6cccc7ccc8cccc(c(c2)c3c45)c8c76)cc1.
What is the InChIKey of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is HRMKJNMSTGXZHA-ZFOKAIGLSA-N. The full InChI is InChI=1S/C52H31NS/c1-2-11-32(12-3-1)39-16-4-6-21-46(39)53(37-27-28-41-40-17-5-7-22-47(40)54-48(41)31-37)38-29-36-26-25-35-14-9-19-43-42-18-8-13-33-23-24-34-15-10-20-44(51(34)49(33)42)45(30-38)52(36)50(35)43/h1-31H/b43-42-,45-44-.
What are the key properties of N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine?
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 701.89 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 167411449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).