N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine

C46H29NO — CID 177100565

IUPACN-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-11-30(12-3-1)33-15-10-16-35(27-33)47(36-24-26-40-39-19-8-9-20-43(39)48-44(40)29-36)42-28-34-14-5-7-18-38(34)46-41(42)25-23-32-22-21-31-13-4-6-17-37(31)45(32)46/h1-29H
InChIKeyJGYYLJZDDXKIQH-UHFFFAOYSA-N
MW611.74 g/mol
LogP13.34
Rot. Bonds4

About N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine

N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine (PubChem CID 177100565) has the molecular formula C46H29NO and a molecular weight of 611.74 g/mol. Its IUPAC name is N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
PubChem CID177100565
Molecular FormulaC46H29NO
Molecular Weight611.74 g/mol
Exact Mass611.22
IUPAC NameN-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H29NO/c1-2-11-30(12-3-1)33-15-10-16-35(27-33)47(36-24-26-40-39-19-8-9-20-43(39)48-44(40)29-36)42-28-34-14-5-7-18-38(34)46-41(42)25-23-32-22-21-31-13-4-6-17-37(31)45(32)46/h1-29H
InChIKeyJGYYLJZDDXKIQH-UHFFFAOYSA-N
XLogP13.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine with MolForge

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Related Compounds

N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100347
N-benzo[c]phenanthren-6-yl-N-(3-phenylphenyl)naphtho[2,3-b][1]benzofuran-9-amine
CID 167182901
N-(4-dibenzofuran-3-ylphenyl)-N-phenylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412569
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-benzo[c]phenanthren-5-yl-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 167182090
N-chrysen-3-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137135
N-dibenzofuran-3-yl-N-[3-(7-phenylphenanthren-2-yl)phenyl]dibenzofuran-3-amine
CID 138743078
N-phenanthren-9-yl-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 89295825
N-phenanthren-9-yl-N-(3-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 161154090
N-naphthalen-1-yl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran-3-amine
CID 174256131
1-dibenzofuran-3-yl-6-[4-[3-[N-(1-dibenzofuran-3-ylnaphthalen-2-yl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 156522847
N-naphthalen-1-yl-7-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 177100644

Frequently Asked Questions

What is the IUPAC name of N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine (CID 177100565) is N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2cccc(N(c3ccc4c(c3)oc3ccccc34)c3cc4ccccc4c4c3ccc3ccc5ccccc5c34)c2)cc1.
What is the InChIKey of N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is JGYYLJZDDXKIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NO/c1-2-11-30(12-3-1)33-15-10-16-35(27-33)47(36-24-26-40-39-19-8-9-20-43(39)48-44(40)29-36)42-28-34-14-5-7-18-38(34)46-41(42)25-23-32-22-21-31-13-4-6-17-37(31)45(32)46/h1-29H.
What are the key properties of N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine?
N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 611.74 g/mol, XLogP of 13.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 177100565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).