N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide

C42H28N4O — CID 145258710

IUPACN-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2c3ccccc3c3c(c21)Oc1ccccc1-c1ccccc1-3)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H28N4O/c43-41(27-15-3-1-4-16-27)44-42(28-17-5-2-6-18-28)45-46-35-25-13-11-24-34(35)37-32-22-9-10-23-33(32)38-31-21-8-7-19-29(31)30-20-12-14-26-36(30)47-40(38)39(37)46/h1-26H,(H2,43,44,45)
InChIKeyUWLAPXYPTCMJQF-UHFFFAOYSA-N
MW604.71 g/mol
LogP10.40
Rot. Bonds3

About N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide

N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide (PubChem CID 145258710) has the molecular formula C42H28N4O and a molecular weight of 604.71 g/mol. Its IUPAC name is N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide
PubChem CID145258710
Molecular FormulaC42H28N4O
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC NameN-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2c3ccccc3c3c(c21)Oc1ccccc1-c1ccccc1-3)c1ccccc1)c1ccccc1
InChIInChI=1S/C42H28N4O/c43-41(27-15-3-1-4-16-27)44-42(28-17-5-2-6-18-28)45-46-35-25-13-11-24-34(35)37-32-22-9-10-23-33(32)38-31-21-8-7-19-29(31)30-20-12-14-26-36(30)47-40(38)39(37)46/h1-26H,(H2,43,44,45)
InChIKeyUWLAPXYPTCMJQF-UHFFFAOYSA-N
XLogP10.40
TPSA62.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide?
The IUPAC name of N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide (CID 145258710) is N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide.
What is the SMILES notation for N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide?
The canonical SMILES for N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide is [H]/N=C(/N=C(/Nn1c2ccccc2c2c3ccccc3c3c(c21)Oc1ccccc1-c1ccccc1-3)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide?
The InChIKey is UWLAPXYPTCMJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O/c43-41(27-15-3-1-4-16-27)44-42(28-17-5-2-6-18-28)45-46-35-25-13-11-24-34(35)37-32-22-9-10-23-33(32)38-31-21-8-7-19-29(31)30-20-12-14-26-36(30)47-40(38)39(37)46/h1-26H,(H2,43,44,45).
What are the key properties of N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide?
N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide has a molecular weight of 604.71 g/mol, XLogP of 10.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(30-oxa-3-azaheptacyclo[15.13.0.02,10.04,9.011,16.018,23.024,29]triaconta-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26,28-tetradecaen-3-ylamino)-phenylmethylidene]benzenecarboximidamide is sourced from PubChem (CID 145258710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).