N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

C42H26BNO3S — CID 144879516

About N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine

N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (PubChem CID 144879516) has the molecular formula C42H26BNO3S and a molecular weight of 635.55 g/mol. Its IUPAC name is N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
• PubChem CID: 144879516
• Molecular Formula: C42H26BNO3S
• Molecular Weight: 635.55 g/mol
• Exact Mass: 635.17
• IUPAC Name: N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine
• SMILES: C=C/C(=c1/oc2ccccc2c1=C)N(c1ccccc1)c1ccc2c(c1)Oc1cccc3c1B2c1cc2c(cc1O3)sc1ccccc12
• InChI: InChI=1S/C42H26BNO3S/c1-3-33(42-25(2)28-14-7-9-16-34(28)47-42)44(26-12-5-4-6-13-26)27-20-21-31-37(22-27)45-35-17-11-18-36-41(35)43(31)32-23-30-29-15-8-10-19-39(29)48-40(30)24-38(32)46-36/h3-24H,1-2H2/b42-33-
• InChIKey: GPOHAFSLSFQNDL-MMPYPBTGSA-N
• XLogP: 8.07
• TPSA: 34.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.55
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The IUPAC name of N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine (CID 144879516) is N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine is C=C/C(=c1/oc2ccccc2c1=C)N(c1ccccc1)c1ccc2c(c1)Oc1cccc3c1B2c1cc2c(cc1O3)sc1ccccc12.

What is the InChIKey of N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

The InChIKey is GPOHAFSLSFQNDL-MMPYPBTGSA-N. The full InChI is InChI=1S/C42H26BNO3S/c1-3-33(42-25(2)28-14-7-9-16-34(28)47-42)44(26-12-5-4-6-13-26)27-20-21-31-37(22-27)45-35-17-11-18-36-41(35)43(31)32-23-30-29-15-8-10-19-39(29)48-40(30)24-38(32)46-36/h3-24H,1-2H2/b42-33-.

What are the key properties of N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine?

N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine has a molecular weight of 635.55 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z)-1-(3-methylidene-1-benzofuran-2-ylidene)prop-2-enyl]-N-phenyl-15,21-dioxa-11-thia-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 144879516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).