N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine

C45H30BrNO — CID 118360275

IUPACN-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(Br)cc3c3cccc1c23
InChIInChI=1S/C45H30BrNO/c1-45(2)38-19-10-17-33-36-26-40(46)31-15-7-6-14-29(31)35(36)25-37(43(33)38)30-23-22-28(24-39(30)45)47(27-12-4-3-5-13-27)41-20-11-18-34-32-16-8-9-21-42(32)48-44(34)41/h3-26H,1-2H3
InChIKeyKSQGHHCLHMHYPS-UHFFFAOYSA-N
MW680.65 g/mol
LogP13.58
Rot. Bonds3

About N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine

N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine (PubChem CID 118360275) has the molecular formula C45H30BrNO and a molecular weight of 680.65 g/mol. Its IUPAC name is N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine
PubChem CID118360275
Molecular FormulaC45H30BrNO
Molecular Weight680.65 g/mol
Exact Mass679.15
IUPAC NameN-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(Br)cc3c3cccc1c23
InChIInChI=1S/C45H30BrNO/c1-45(2)38-19-10-17-33-36-26-40(46)31-15-7-6-14-29(31)35(36)25-37(43(33)38)30-23-22-28(24-39(30)45)47(27-12-4-3-5-13-27)41-20-11-18-34-32-16-8-9-21-42(32)48-44(34)41/h3-26H,1-2H3
InChIKeyKSQGHHCLHMHYPS-UHFFFAOYSA-N
XLogP13.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.65
LogP ≤ 513.58
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-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The IUPAC name of N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine (CID 118360275) is N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine.
What is the SMILES notation for N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The canonical SMILES for N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(Br)cc3c3cccc1c23.
What is the InChIKey of N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine?
The InChIKey is KSQGHHCLHMHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BrNO/c1-45(2)38-19-10-17-33-36-26-40(46)31-15-7-6-14-29(31)35(36)25-37(43(33)38)30-23-22-28(24-39(30)45)47(27-12-4-3-5-13-27)41-20-11-18-34-32-16-8-9-21-42(32)48-44(34)41/h3-26H,1-2H3.
What are the key properties of N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine?
N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine has a molecular weight of 680.65 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-20,20-dimethyl-17-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl)-N-phenyldibenzofuran-4-amine is sourced from PubChem (CID 118360275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).