N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine

C44H35NO — CID 163519597

IUPACN-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2cc3c(ccc4ccccc43)cc2C1(C)C
InChIInChI=1S/C44H35NO/c1-43(2)39-24-29-19-18-28-12-8-9-15-33(28)37(29)27-38(39)34-22-20-31(25-40(34)44(43,3)4)45(30-13-6-5-7-14-30)32-21-23-36-35-16-10-11-17-41(35)46-42(36)26-32/h5-27H,1-4H3
InChIKeyDJQNIOCLOYDYRX-UHFFFAOYSA-N
MW593.77 g/mol
LogP12.60
Rot. Bonds3

About N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine

N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine (PubChem CID 163519597) has the molecular formula C44H35NO and a molecular weight of 593.77 g/mol. Its IUPAC name is N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine
PubChem CID163519597
Molecular FormulaC44H35NO
Molecular Weight593.77 g/mol
Exact Mass593.27
IUPAC NameN-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2cc3c(ccc4ccccc43)cc2C1(C)C
InChIInChI=1S/C44H35NO/c1-43(2)39-24-29-19-18-28-12-8-9-15-33(28)37(29)27-38(39)34-22-20-31(25-40(34)44(43,3)4)45(30-13-6-5-7-14-30)32-21-23-36-35-16-10-11-17-41(35)46-42(36)26-32/h5-27H,1-4H3
InChIKeyDJQNIOCLOYDYRX-UHFFFAOYSA-N
XLogP12.60
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 512.60
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

2-N,2-N-di(dibenzofuran-3-yl)-9,9-dimethyl-7-N-phenanthren-9-yl-7-N-phenylfluorene-2,7-diamine
CID 89295879
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-11,11-dimethyl-N-phenylfluoreno[3,2-b][1]benzofuran-9-amine
CID 130290139
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 159623488
5-N-dibenzofuran-3-yl-16-N-(9,9-dimethylfluoren-3-yl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633503
7-N,19-N-di(dibenzofuran-3-yl)-7-N,19-N,10,10,22,22-hexakis-phenylhexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 163556957
7-N',17-N'-di(dibenzofuran-3-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7',17'-diamine
CID 137494769
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-7,7-dimethyl-N-naphthalen-2-ylfluoreno[2,3-b][1]benzofuran-9-amine
CID 130290634
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-18-amine
CID 170779391
N-chrysen-5-yl-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-3-amine
CID 170140140
N-(10,10-diphenyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-N-phenyldibenzofuran-3-amine
CID 168740238
N-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087784
N-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N-phenyldibenzofuran-3-amine
CID 167087562

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine?
The IUPAC name of N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine (CID 163519597) is N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine?
The canonical SMILES for N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine is CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)oc3ccccc34)ccc2-c2cc3c(ccc4ccccc43)cc2C1(C)C.
What is the InChIKey of N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine?
The InChIKey is DJQNIOCLOYDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO/c1-43(2)39-24-29-19-18-28-12-8-9-15-33(28)37(29)27-38(39)34-22-20-31(25-40(34)44(43,3)4)45(30-13-6-5-7-14-30)32-21-23-36-35-16-10-11-17-41(35)46-42(36)26-32/h5-27H,1-4H3.
What are the key properties of N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine?
N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine has a molecular weight of 593.77 g/mol, XLogP of 12.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzofuran-3-amine is sourced from PubChem (CID 163519597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).