N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine

C110H64N2O2 — CID 140862645

IUPACN-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine
SMILESc1ccc(C2(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3cc(N(c3ccc5ccc6cccc7ccc3c5c67)c3cccc5c3oc3ccccc35)c3ccccc43)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4ccc5cccc6ccc2c4c56)c2cccc4c2oc2ccccc24)c2ccccc32)cc1
InChIInChI=1S/C110H64N2O2/c1-3-29-73(30-4-1)109(87-59-53-65-23-7-9-33-75(65)103(87)105-81-39-13-11-35-77(81)95(63-89(105)109)111(93-43-21-41-83-79-37-15-17-45-97(79)113-107(83)93)91-61-55-71-49-47-67-25-19-27-69-51-57-85(91)101(71)99(67)69)110(74-31-5-2-6-32-74)88-60-54-66-24-8-10-34-76(66)104(88)106-82-40-14-12-36-78(82)96(64-90(106)110)112(94-44-22-42-84-80-38-16-18-46-98(80)114-108(84)94)92-62-56-72-50-48-68-26-20-28-70-52-58-86(92)102(72)100(68)70/h1-64H
InChIKeyPZAVCNQKFIKADS-UHFFFAOYSA-N
MW1445.73 g/mol
LogP30.16
Rot. Bonds9

About N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine

N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine (PubChem CID 140862645) has the molecular formula C110H64N2O2 and a molecular weight of 1445.73 g/mol. Its IUPAC name is N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine
PubChem CID140862645
Molecular FormulaC110H64N2O2
Molecular Weight1445.73 g/mol
Exact Mass1444.50
IUPAC NameN-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine
SMILESc1ccc(C2(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3cc(N(c3ccc5ccc6cccc7ccc3c5c67)c3cccc5c3oc3ccccc35)c3ccccc43)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4ccc5cccc6ccc2c4c56)c2cccc4c2oc2ccccc24)c2ccccc32)cc1
InChIInChI=1S/C110H64N2O2/c1-3-29-73(30-4-1)109(87-59-53-65-23-7-9-33-75(65)103(87)105-81-39-13-11-35-77(81)95(63-89(105)109)111(93-43-21-41-83-79-37-15-17-45-97(79)113-107(83)93)91-61-55-71-49-47-67-25-19-27-69-51-57-85(91)101(71)99(67)69)110(74-31-5-2-6-32-74)88-60-54-66-24-8-10-34-76(66)104(88)106-82-40-14-12-36-78(82)96(64-90(106)110)112(94-44-22-42-84-80-38-16-18-46-98(80)114-108(84)94)92-62-56-72-50-48-68-26-20-28-70-52-58-86(92)102(72)100(68)70/h1-64H
InChIKeyPZAVCNQKFIKADS-UHFFFAOYSA-N
XLogP30.16
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001445.73
LogP ≤ 530.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-dibenzofuran-4-yl-N-[12-[9-[di(dibenzofuran-4-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]dibenzofuran-4-amine
CID 134432579
N-[7-[5-[dibenzofuran-4-yl(naphthalen-2-yl)amino]-7-phenylbenzo[c]fluoren-7-yl]-7-phenylbenzo[c]fluoren-5-yl]-N-naphthalen-2-yldibenzofuran-4-amine
CID 140862681
1-N,5-N-di(dibenzofuran-4-yl)-1-N,5-N-bis(2-phenylphenyl)pyrene-1,5-diamine
CID 140901981
N-(19-heptacyclo[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-tetradecaenyl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 167411494
N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine
CID 58461843
1-N,1-N,6-N,6-N-tetra(dibenzofuran-4-yl)-3-propan-2-ylpyrene-1,6-diamine
CID 87618177
12-methyl-12-[12-methyl-9-(N-pyren-1-ylanilino)-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-phenyl-N-pyren-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-amine
CID 140862684
N-naphthalen-1-yl-N-phenanthren-9-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167277676
N-benzo[g]phenanthren-4-yl-N-phenylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167183208
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-phenyldibenzofuran-4-amine
CID 167412634
N,N-dinaphthalen-1-ylnaphtho[1,2-b][1]benzofuran-1-amine
CID 167278045
N,N-di(dibenzofuran-4-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 168804104

Frequently Asked Questions

What is the IUPAC name of N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine?
The IUPAC name of N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine (CID 140862645) is N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine.
What is the SMILES notation for N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine?
The canonical SMILES for N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine is c1ccc(C2(C3(c4ccccc4)c4ccc5ccccc5c4-c4c3cc(N(c3ccc5ccc6cccc7ccc3c5c67)c3cccc5c3oc3ccccc35)c3ccccc43)c3ccc4ccccc4c3-c3c2cc(N(c2ccc4ccc5cccc6ccc2c4c56)c2cccc4c2oc2ccccc24)c2ccccc32)cc1.
What is the InChIKey of N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine?
The InChIKey is PZAVCNQKFIKADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H64N2O2/c1-3-29-73(30-4-1)109(87-59-53-65-23-7-9-33-75(65)103(87)105-81-39-13-11-35-77(81)95(63-89(105)109)111(93-43-21-41-83-79-37-15-17-45-97(79)113-107(83)93)91-61-55-71-49-47-67-25-19-27-69-51-57-85(91)101(71)99(67)69)110(74-31-5-2-6-32-74)88-60-54-66-24-8-10-34-76(66)104(88)106-82-40-14-12-36-78(82)96(64-90(106)110)112(94-44-22-42-84-80-38-16-18-46-98(80)114-108(84)94)92-62-56-72-50-48-68-26-20-28-70-52-58-86(92)102(72)100(68)70/h1-64H.
What are the key properties of N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine?
N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine has a molecular weight of 1445.73 g/mol, XLogP of 30.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[9-[dibenzofuran-4-yl(pyren-1-yl)amino]-12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-12-phenyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]-N-pyren-1-yldibenzofuran-4-amine is sourced from PubChem (CID 140862645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).