N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine

C45H31NO — CID 164721623

IUPACN-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)ccc3c21
InChIInChI=1S/C45H31NO/c1-45(2)37-15-8-6-13-35(37)43-34-23-21-28-19-20-29-27-31(22-24-32(29)42(28)33(34)25-26-38(43)45)46(30-11-4-3-5-12-30)39-16-10-18-41-44(39)36-14-7-9-17-40(36)47-41/h3-27H,1-2H3
InChIKeyXBODOZYUWGMANA-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine

N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine (PubChem CID 164721623) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine.

Molecular Properties

Compound NameN-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine
PubChem CID164721623
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine
SMILESCC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)ccc3c21
InChIInChI=1S/C45H31NO/c1-45(2)37-15-8-6-13-35(37)43-34-23-21-28-19-20-29-27-31(22-24-32(29)42(28)33(34)25-26-38(43)45)46(30-11-4-3-5-12-30)39-16-10-18-41-44(39)36-14-7-9-17-40(36)47-41/h3-27H,1-2H3
InChIKeyXBODOZYUWGMANA-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine with MolForge

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Related Compounds

1-N,3-N-di(dibenzofuran-1-yl)-1-N-(9,9-dimethylfluoren-4-yl)-3-N-(9,9-diphenylfluoren-4-yl)benzene-1,3-diamine
CID 152916526
N-(9,9-dimethylfluoren-4-yl)-N-phenyldibenzofuran-2-amine
CID 164829370
9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(3-phenylphenyl)fluoren-4-amine
CID 170035242
N-dibenzofuran-1-yl-N-phenyl-18-oxahexacyclo[12.11.0.02,11.03,8.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19,21,23-dodecaen-6-amine
CID 163615135
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-4-amine
CID 170353038
N-(9,9-dimethylfluoren-3-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-3-amine
CID 170035375
1-N-dibenzofuran-1-yl-3-N-(10,10-dimethyl-12-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052298
2-N,6-N-di(dibenzofuran-1-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine
CID 89254527
N-[4-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 169039822
N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
9-N,23-N-bis(9,9-dimethylfluoren-4-yl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155359655

Frequently Asked Questions

What is the IUPAC name of N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine?
The IUPAC name of N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine (CID 164721623) is N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine.
What is the SMILES notation for N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine?
The canonical SMILES for N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine is CC1(C)c2ccccc2-c2c1ccc1c2ccc2ccc3cc(N(c4ccccc4)c4cccc5oc6ccccc6c45)ccc3c21.
What is the InChIKey of N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine?
The InChIKey is XBODOZYUWGMANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)37-15-8-6-13-35(37)43-34-23-21-28-19-20-29-27-31(22-24-32(29)42(28)33(34)25-26-38(43)45)46(30-11-4-3-5-12-30)39-16-10-18-41-44(39)36-14-7-9-17-40(36)47-41/h3-27H,1-2H3.
What are the key properties of N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine?
N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(22,22-dimethyl-6-hexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaenyl)-N-phenyldibenzofuran-1-amine is sourced from PubChem (CID 164721623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).