buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine

C87H88N4 — CID 144856597

IUPACbuta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine
SMILESC=CC=C.CC.CC.CC/C=C1/C=CC=CC1C.Cc1ccccc1Cc1cccc(-c2cc3ccccc3c3ccccc23)c1.NC(N)c1cccc(-c2cccc(C3Nc4ccccc4C(c4cccc(-c5cc6ccccc6c6ccccc56)c4)N3)c2)c1
InChIInChI=1S/C41H34N4.C28H22.C10H14.C4H6.2C2H6/c42-40(43)31-15-7-11-26(22-31)27-12-8-16-32(23-27)41-44-38-21-6-5-20-36(38)39(45-41)30-14-9-13-28(24-30)37-25-29-10-1-2-17-33(29)34-18-3-4-19-35(34)37;1-20-9-2-3-11-22(20)17-21-10-8-13-23(18-21)28-19-24-12-4-5-14-25(24)26-15-6-7-16-27(26)28;1-3-6-10-8-5-4-7-9(10)2;1-3-4-2;2*1-2/h1-25,39-41,44-45H,42-43H2;2-16,18-19H,17H2,1H3;4-9H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b;;10-6-;;;
InChIKeyCDWZAZIQCWYVAV-KOZNDHEWSA-N
MW1189.69 g/mol
LogP23.10
Rot. Bonds10

About buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine

buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine (PubChem CID 144856597) has the molecular formula C87H88N4 and a molecular weight of 1189.69 g/mol. Its IUPAC name is buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine
PubChem CID144856597
Molecular FormulaC87H88N4
Molecular Weight1189.69 g/mol
Exact Mass1188.70
IUPAC Namebuta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine
SMILESC=CC=C.CC.CC.CC/C=C1/C=CC=CC1C.Cc1ccccc1Cc1cccc(-c2cc3ccccc3c3ccccc23)c1.NC(N)c1cccc(-c2cccc(C3Nc4ccccc4C(c4cccc(-c5cc6ccccc6c6ccccc56)c4)N3)c2)c1
InChIInChI=1S/C41H34N4.C28H22.C10H14.C4H6.2C2H6/c42-40(43)31-15-7-11-26(22-31)27-12-8-16-32(23-27)41-44-38-21-6-5-20-36(38)39(45-41)30-14-9-13-28(24-30)37-25-29-10-1-2-17-33(29)34-18-3-4-19-35(34)37;1-20-9-2-3-11-22(20)17-21-10-8-13-23(18-21)28-19-24-12-4-5-14-25(24)26-15-6-7-16-27(26)28;1-3-6-10-8-5-4-7-9(10)2;1-3-4-2;2*1-2/h1-25,39-41,44-45H,42-43H2;2-16,18-19H,17H2,1H3;4-9H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b;;10-6-;;;
InChIKeyCDWZAZIQCWYVAV-KOZNDHEWSA-N
XLogP23.10
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.69
LogP ≤ 523.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine?
The IUPAC name of buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine (CID 144856597) is buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine.
What is the SMILES notation for buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine?
The canonical SMILES for buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine is C=CC=C.CC.CC.CC/C=C1/C=CC=CC1C.Cc1ccccc1Cc1cccc(-c2cc3ccccc3c3ccccc23)c1.NC(N)c1cccc(-c2cccc(C3Nc4ccccc4C(c4cccc(-c5cc6ccccc6c6ccccc56)c4)N3)c2)c1.
What is the InChIKey of buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine?
The InChIKey is CDWZAZIQCWYVAV-KOZNDHEWSA-N. The full InChI is InChI=1S/C41H34N4.C28H22.C10H14.C4H6.2C2H6/c42-40(43)31-15-7-11-26(22-31)27-12-8-16-32(23-27)41-44-38-21-6-5-20-36(38)39(45-41)30-14-9-13-28(24-30)37-25-29-10-1-2-17-33(29)34-18-3-4-19-35(34)37;1-20-9-2-3-11-22(20)17-21-10-8-13-23(18-21)28-19-24-12-4-5-14-25(24)26-15-6-7-16-27(26)28;1-3-6-10-8-5-4-7-9(10)2;1-3-4-2;2*1-2/h1-25,39-41,44-45H,42-43H2;2-16,18-19H,17H2,1H3;4-9H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b;;10-6-;;;.
What are the key properties of buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine?
buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine has a molecular weight of 1189.69 g/mol, XLogP of 23.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;9-[3-[(2-methylphenyl)methyl]phenyl]phenanthrene;(6Z)-5-methyl-6-propylidenecyclohexa-1,3-diene;[3-[3-[4-(3-phenanthren-9-ylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]phenyl]phenyl]methanediamine is sourced from PubChem (CID 144856597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).